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PUBCHEM-ZINC05390010

 MMsINC code: MMs03255651
Type: Neutral
Formula: C12H15N5O4
SMILES:   O1C(C)C(O)C(O)C1n1cc(c2c1ncnc2N)C(=O)N
InChI:   InChI=1/C12H15N5O4/c1-4-7(18)8(19)12(21-4)17-2-5(10(14)20)6-9(13)15-3-16-11(6)17/h2-4,7-8,12,18-19H,1H3,(H2,14,20)(H2,13,15,16)/t4-,7+,8+,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.283 g/mol  logS: -2.08731  SlogP: -1.153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862593  Sterimol/B1: 2.43528  Sterimol/B2: 4.34902  Sterimol/B3: 4.6117
  Sterimol/B4: 6.69831  Sterimol/L: 13.7125 
 
 Surface and Volume Properties
  Accessible surface: 485.615  Positive charged surface: 358.369  Negative charged surface: 121.878  Volume: 250.625
  Hydrophobic surface: 165.127  Hydrophilic surface: 320.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.