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CHEMBLOCK-ZINC00105135

 MMsINC code: MMs00498119
Type: Neutral
Formula: C5H7N3O
SMILES:   O=C(N)Cn1ccnc1
InChI:   InChI=1/C5H7N3O/c6-5(9)3-8-2-1-7-4-8/h1-2,4H,3H2,(H2,6,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.131 g/mol  logS: -0.16167  SlogP: -0.3652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124785  Sterimol/B1: 3.01802  Sterimol/B2: 3.08092  Sterimol/B3: 3.15508
  Sterimol/B4: 4.15694  Sterimol/L: 9.98679 
 
 Surface and Volume Properties
  Accessible surface: 298.304  Positive charged surface: 223.109  Negative charged surface: 75.1952  Volume: 118.625
  Hydrophobic surface: 154.874  Hydrophilic surface: 143.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.