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KEYORGANICS-ZINC02569451

 MMsINC code: MMs02110807
Type: Neutral
Formula: C9H13N3O2
SMILES:   O(C(=O)CCCNc1ncccn1)C
InChI:   InChI=1/C9H13N3O2/c1-14-8(13)4-2-5-10-9-11-6-3-7-12-9/h3,6-7H,2,4-5H2,1H3,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=-3.53272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.222 g/mol  logS: -1.1778  SlogP: 0.8417  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0154832  Sterimol/B1: 2.37501  Sterimol/B2: 2.37557  Sterimol/B3: 3.30656
  Sterimol/B4: 3.78115  Sterimol/L: 15.9885 
 
 Surface and Volume Properties
  Accessible surface: 436.232  Positive charged surface: 354.104  Negative charged surface: 82.1287  Volume: 191.625
  Hydrophobic surface: 333.395  Hydrophilic surface: 102.837
 
 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.