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NCID-ZINC04808153

 MMsINC code: MMs02409137
Type: Neutral
Formula: C7H9N5O4
SMILES:   O=C1NC(=O)NC=C1CNC(=O)N(N=O)C
InChI:   InChI=1/C7H9N5O4/c1-12(11-16)7(15)9-3-4-2-8-6(14)10-5(4)13/h2H,3H2,1H3,(H,9,15)(H2,8,10,13,14)

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Potential Energy
Epot(MMFF94)=-20.4382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.18 g/mol  logS: -0.86978  SlogP: -0.9675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996913  Sterimol/B1: 3.46008  Sterimol/B2: 3.47377  Sterimol/B3: 3.53294
  Sterimol/B4: 3.6537  Sterimol/L: 13.4322 
 
 Surface and Volume Properties
  Accessible surface: 408.596  Positive charged surface: 232.85  Negative charged surface: 175.746  Volume: 182.5
  Hydrophobic surface: 202.567  Hydrophilic surface: 206.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.