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NCID-ZINC04771770

 MMsINC code: MMs02402849
Type: Neutral
Formula: C7H12N4O
SMILES:   O=C1NC(=NC(N)=C1CCC)N
InChI:   InChI=1/C7H12N4O/c1-2-3-4-5(8)10-7(9)11-6(4)12/h2-3H2,1H3,(H5,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-34.1372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.2 g/mol  logS: -1.70732  SlogP: -0.5987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613346  Sterimol/B1: 2.49283  Sterimol/B2: 3.21738  Sterimol/B3: 3.7681
  Sterimol/B4: 4.76365  Sterimol/L: 11.7327 
 
 Surface and Volume Properties
  Accessible surface: 359.886  Positive charged surface: 260.093  Negative charged surface: 99.793  Volume: 159.25
  Hydrophobic surface: 116.435  Hydrophilic surface: 243.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.