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PUBCHEM-ZINC03869618

 MMsINC code: MMs03078710
Type: Neutral
Formula: C17H22N4O6
SMILES:   O=C1NC(=O)N=C2N(c3cc(C)c(cc3NC12)C)CC(O)C(O)C(O)CO
InChI:   InChI=1/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-14,18,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.385 g/mol  logS: -2.42341  SlogP: -1.37276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760798  Sterimol/B1: 2.75802  Sterimol/B2: 2.98385  Sterimol/B3: 3.8699
  Sterimol/B4: 9.78708  Sterimol/L: 15.5073 
 
 Surface and Volume Properties
  Accessible surface: 594.286  Positive charged surface: 387.055  Negative charged surface: 207.231  Volume: 333.375
  Hydrophobic surface: 297.982  Hydrophilic surface: 296.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.