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PUBCHEM-ZINC06091183

 MMsINC code: MMs03537162
Type: Neutral
Formula: C13H17N7O2
SMILES:   O=C(Nc1cc([nH]c1)C(=O)\N=C\C=C(N)N)C1N=C(N)CC1
InChI:   InChI=1/C13H17N7O2/c14-10(15)3-4-17-12(21)9-5-7(6-18-9)19-13(22)8-1-2-11(16)20-8/h3-6,8,18H,1-2,14-15H2,(H2,16,20)(H,19,22)/b17-4+/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=33.4006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.326 g/mol  logS: -1.28721  SlogP: -0.5574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119133  Sterimol/B1: 2.41911  Sterimol/B2: 2.55749  Sterimol/B3: 3.63248
  Sterimol/B4: 4.85006  Sterimol/L: 20.254 
 
 Surface and Volume Properties
  Accessible surface: 575.61  Positive charged surface: 399.439  Negative charged surface: 176.171  Volume: 273.875
  Hydrophobic surface: 201.047  Hydrophilic surface: 374.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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.