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CHEMDIV-ZINC00237624

 MMsINC code: MMs00845006
Type: Neutral
Formula: C9H11N3
SMILES:   n12nc(cc1N=C(C=C2C)C)C
InChI:   InChI=1/C9H11N3/c1-6-4-8(3)12-9(10-6)5-7(2)11-12/h4-5H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.208 g/mol  logS: -1.53015  SlogP: 2.15832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297666  Sterimol/B1: 2.37648  Sterimol/B2: 2.44145  Sterimol/B3: 2.51215
  Sterimol/B4: 6.21147  Sterimol/L: 11.4887 
 
 Surface and Volume Properties
  Accessible surface: 371.327  Positive charged surface: 223.432  Negative charged surface: 147.895  Volume: 165.125
  Hydrophobic surface: 339.315  Hydrophilic surface: 32.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.