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IBS-ZINC00550282

 MMsINC code: MMs01753865
Type: Neutral
Formula: C8H11N3O
SMILES:   O=C(N)Cc1nc(cc(n1)C)C
InChI:   InChI=1/C8H11N3O/c1-5-3-6(2)11-8(10-5)4-7(9)12/h3H,4H2,1-2H3,(H2,9,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.5873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.196 g/mol  logS: -1.05993  SlogP: 0.12121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873499  Sterimol/B1: 2.23164  Sterimol/B2: 2.94227  Sterimol/B3: 3.21789
  Sterimol/B4: 7.2556  Sterimol/L: 10.7116 
 
 Surface and Volume Properties
  Accessible surface: 380.271  Positive charged surface: 261.806  Negative charged surface: 118.466  Volume: 162.375
  Hydrophobic surface: 251.782  Hydrophilic surface: 128.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.