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APOLLO-ZINC00156170

 MMsINC code: MMs00044544
Type: Neutral
Formula: C8H9N3O
SMILES:   O=C1n2nc(cc2NC(=C1)C)C
InChI:   InChI=1/C8H9N3O/c1-5-4-8(12)11-7(9-5)3-6(2)10-11/h3-4,9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.18 g/mol  logS: -1.25092  SlogP: 1.16102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197007  Sterimol/B1: 2.37475  Sterimol/B2: 2.51145  Sterimol/B3: 2.8101
  Sterimol/B4: 5.43071  Sterimol/L: 11.617 
 
 Surface and Volume Properties
  Accessible surface: 347.761  Positive charged surface: 192.3  Negative charged surface: 155.462  Volume: 153.125
  Hydrophobic surface: 259.619  Hydrophilic surface: 88.142
 
 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.