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ASINEX-ZINC00873679

 MMsINC code: MMs00202859
Type: Neutral
Formula: C9H11N5
SMILES:   n1n(nnc1-c1ccc(N)cc1)CC
InChI:   InChI=1/C9H11N5/c1-2-14-12-9(11-13-14)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.222 g/mol  logS: -1.96322  SlogP: 1.2086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278989  Sterimol/B1: 2.08347  Sterimol/B2: 3.26048  Sterimol/B3: 3.45321
  Sterimol/B4: 4.38459  Sterimol/L: 13.9415 
 
 Surface and Volume Properties
  Accessible surface: 403.623  Positive charged surface: 251.437  Negative charged surface: 152.186  Volume: 182
  Hydrophobic surface: 255.95  Hydrophilic surface: 147.673
 
 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.