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PUBCHEM-ZINC06505666

 MMsINC code: MMs03774782
Type: Neutral
Formula: C10H13N3O2
SMILES:   OC(=O)C(N)Cc1cc(ccc1)C(N)=N
InChI:   InChI=1/C10H13N3O2/c11-8(10(14)15)5-6-2-1-3-7(4-6)9(12)13/h1-4,8H,5,11H2,(H3,12,13)(H,14,15)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1825 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: 0.0512824  Sterimol/B1: 2.53614  Sterimol/B2: 2.67105  Sterimol/B3: 3.41687
  Sterimol/B4: 6.48147  Sterimol/L: 12.8903 
 
 Surface and Volume Properties
  Accessible surface: 407.84  Positive charged surface: 243.635  Negative charged surface: 164.204  Volume: 197.375
  Hydrophobic surface: 156.571  Hydrophilic surface: 251.269
 
 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


MMs03774783
PUBCHEM-ZINC06505666