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ASINEX-ZINC06678475

 MMsINC code: MMs00442661
Type: Neutral
Formula: C10H13N3O
SMILES:   OCc1nc2cc(N)ccc2n1CC
InChI:   InChI=1/C10H13N3O/c1-2-13-9-4-3-7(11)5-8(9)12-10(13)6-14/h3-5,14H,2,6,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.234 g/mol  logS: -1.34952  SlogP: 1.6635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573576  Sterimol/B1: 2.04898  Sterimol/B2: 2.31353  Sterimol/B3: 3.39579
  Sterimol/B4: 6.02916  Sterimol/L: 11.9289 
 
 Surface and Volume Properties
  Accessible surface: 394.639  Positive charged surface: 276.641  Negative charged surface: 117.998  Volume: 188.25
  Hydrophobic surface: 225.58  Hydrophilic surface: 169.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.