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ASINEX-ZINC04539174

 MMsINC code: MMs00350427
Type: Neutral
Formula: C9H12N6O
SMILES:   O=C1NC=Nc2[nH]c(nc12)N1CCNCC1
InChI:   InChI=1/C9H12N6O/c16-8-6-7(11-5-12-8)14-9(13-6)15-3-1-10-2-4-15/h5,10H,1-4H2,(H2,11,12,13,14,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.236 g/mol  logS: -1.60106  SlogP: -0.7775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360456  Sterimol/B1: 2.79179  Sterimol/B2: 2.79371  Sterimol/B3: 3.07965
  Sterimol/B4: 4.9504  Sterimol/L: 13.1693 
 
 Surface and Volume Properties
  Accessible surface: 409.845  Positive charged surface: 324.237  Negative charged surface: 85.6079  Volume: 193.375
  Hydrophobic surface: 201.639  Hydrophilic surface: 208.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00350428
ASINEX-ZINC04539174