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NCID-ZINC01723977

 MMsINC code: MMs02348059
Type: Neutral
Formula: C9H12N4O
SMILES:   O=C1NC(=Nc2n(ccc12)CCC)N
InChI:   InChI=1/C9H12N4O/c1-2-4-13-5-3-6-7(13)11-9(10)12-8(6)14/h3,5H,2,4H2,1H3,(H3,10,11,12,14)

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Potential Energy
Epot(MMFF94)=-13.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.222 g/mol  logS: -1.31613  SlogP: 0.8541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534637  Sterimol/B1: 2.46278  Sterimol/B2: 3.11895  Sterimol/B3: 3.49407
  Sterimol/B4: 6.13211  Sterimol/L: 11.4246 
 
 Surface and Volume Properties
  Accessible surface: 393.725  Positive charged surface: 266.368  Negative charged surface: 127.358  Volume: 181.25
  Hydrophobic surface: 195.875  Hydrophilic surface: 197.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.