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OAKWOOD-ZINC04298900

 MMsINC code: MMs02552479
Type: Neutral
Formula: C9H13N3O
SMILES:   O(C)c1cc(ccc1)CNC(N)=N
InChI:   InChI=1/C9H13N3O/c1-13-8-4-2-3-7(5-8)6-12-9(10)11/h2-5H,6H2,1H3,(H4,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.65859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.223 g/mol  logS: -1.72936  SlogP: 0.94467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875607  Sterimol/B1: 2.38687  Sterimol/B2: 3.24171  Sterimol/B3: 3.29063
  Sterimol/B4: 5.48629  Sterimol/L: 13.0708 
 
 Surface and Volume Properties
  Accessible surface: 404.218  Positive charged surface: 290.09  Negative charged surface: 114.128  Volume: 180.5
  Hydrophobic surface: 247.063  Hydrophilic surface: 157.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02552480
OAKWOOD-ZINC04298900