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NCID-ZINC04353347

 MMsINC code: MMs02383738
Type: Neutral
Formula: C17H20N4O6
SMILES:   O=C1NC(=O)N=C2N(c3c(N=C12)c(C)c(cc3)C)CC(O)C(O)C(O)CO
InChI:   InChI=1/C17H20N4O6/c1-7-3-4-9-12(8(7)2)18-13-15(19-17(27)20-16(13)26)21(9)5-10(23)14(25)11(24)6-22/h3-4,10-11,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t10-,11-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.369 g/mol  logS: -2.76914  SlogP: -1.08076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553372  Sterimol/B1: 2.4564  Sterimol/B2: 3.30637  Sterimol/B3: 3.37059
  Sterimol/B4: 10.099  Sterimol/L: 15.7423 
 
 Surface and Volume Properties
  Accessible surface: 584.163  Positive charged surface: 367.371  Negative charged surface: 216.793  Volume: 326.75
  Hydrophobic surface: 284.589  Hydrophilic surface: 299.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.