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PUBCHEM-ZINC06506145

 MMsINC code: MMs03775230
Type: Neutral
Formula: C10H13N3O2
SMILES:   OC(=O)C(N)Cc1ccc(cc1)C(N)=N
InChI:   InChI=1/C10H13N3O2/c11-8(10(14)15)5-6-1-3-7(4-2-6)9(12)13/h1-4,8H,5,11H2,(H3,12,13)(H,14,15)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.233 g/mol  logS: -1.55999  SlogP: -0.07496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499586  Sterimol/B1: 2.42372  Sterimol/B2: 2.78117  Sterimol/B3: 3.42825
  Sterimol/B4: 4.78712  Sterimol/L: 13.7131 
 
 Surface and Volume Properties
  Accessible surface: 410.999  Positive charged surface: 252.515  Negative charged surface: 158.485  Volume: 196.625
  Hydrophobic surface: 158.494  Hydrophilic surface: 252.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03775231
PUBCHEM-ZINC06506145