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NCID-ZINC01669977

 MMsINC code: MMs02306079
Type: Neutral
Formula: C9H13N5O
SMILES:   O(CCCC)c1nc(nc2[nH]cnc12)N
InChI:   InChI=1/C9H13N5O/c1-2-3-4-15-8-6-7(12-5-11-6)13-9(10)14-8/h5H,2-4H2,1H3,(H3,10,11,12,13,14)

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Potential Energy
Epot(MMFF94)=3.82471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.237 g/mol  logS: -3.2004  SlogP: 1.114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195214  Sterimol/B1: 2.37503  Sterimol/B2: 2.37536  Sterimol/B3: 4.49505
  Sterimol/B4: 5.532  Sterimol/L: 14.0881 
 
 Surface and Volume Properties
  Accessible surface: 439.527  Positive charged surface: 354.531  Negative charged surface: 84.9955  Volume: 196.625
  Hydrophobic surface: 243.598  Hydrophilic surface: 195.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.