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IBS-ZINC00399531

 MMsINC code: MMs01735690
Type: Neutral
Formula: C7H10N4O3
SMILES:   O=C1N(C)C(=O)N(C)C(N)=C1NC=O
InChI:   InChI=1/C7H10N4O3/c1-10-5(8)4(9-3-12)6(13)11(2)7(10)14/h3H,8H2,1-2H3,(H,9,12)

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Potential Energy
Epot(MMFF94)=31.9745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.182 g/mol  logS: -0.38159  SlogP: -1.616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737118  Sterimol/B1: 2.18941  Sterimol/B2: 2.6408  Sterimol/B3: 2.94888
  Sterimol/B4: 7.20352  Sterimol/L: 10.3618 
 
 Surface and Volume Properties
  Accessible surface: 365.965  Positive charged surface: 286.299  Negative charged surface: 79.6656  Volume: 168.625
  Hydrophobic surface: 171.413  Hydrophilic surface: 194.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.