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PUBCHEM-ZINC06119300

 MMsINC code: MMs03548275
Type: Neutral
Formula: C8H12N6O2
SMILES:   O=C1NC(=Nc2n(cnc12)COCCN)N
InChI:   InChI=1/C8H12N6O2/c9-1-2-16-4-14-3-11-5-6(14)12-8(10)13-7(5)15/h3H,1-2,4,9H2,(H3,10,12,13,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.4216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.224 g/mol  logS: -0.64057  SlogP: -1.2281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232268  Sterimol/B1: 2.42611  Sterimol/B2: 2.71952  Sterimol/B3: 3.15488
  Sterimol/B4: 5.77577  Sterimol/L: 13.6076 
 
 Surface and Volume Properties
  Accessible surface: 434.037  Positive charged surface: 333.134  Negative charged surface: 100.903  Volume: 196.875
  Hydrophobic surface: 181.657  Hydrophilic surface: 252.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03548276
PUBCHEM-ZINC06119300