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PUBCHEM-ZINC05117734

 MMsINC code: MMs03205297
Type: Neutral
Formula: C9H14N4O3
SMILES:   OC1c2ncn(c2NC=NC1)COCCO
InChI:   InChI=1/C9H14N4O3/c14-1-2-16-6-13-5-12-8-7(15)3-10-4-11-9(8)13/h4-5,7,14-15H,1-3,6H2,(H,10,11)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=75.6124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.236 g/mol  logS: -0.10589  SlogP: -0.3014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444065  Sterimol/B1: 2.25578  Sterimol/B2: 2.73832  Sterimol/B3: 3.27108
  Sterimol/B4: 5.70951  Sterimol/L: 13.8933 
 
 Surface and Volume Properties
  Accessible surface: 440.409  Positive charged surface: 368.016  Negative charged surface: 72.393  Volume: 205
  Hydrophobic surface: 262.894  Hydrophilic surface: 177.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.