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AURORAFEINCHEMIE-ZINC03944772

 MMsINC code: MMs00457958
Type: Neutral
Formula: C9H7N5O3
SMILES:   O=C1NC(=O)NC=C1\C=N\C1=NC(=O)NC=C1
InChI:   InChI=1/C9H7N5O3/c15-7-5(4-12-9(17)14-7)3-11-6-1-2-10-8(16)13-6/h1-4H,(H,10,13,16)(H2,12,14,15,17)/b11-3+

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Potential Energy
Epot(MMFF94)=-12.5048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.187 g/mol  logS: -1.68198  SlogP: -0.5841  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.23339e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09954  Sterimol/B3: 2.5365
  Sterimol/B4: 5.48415  Sterimol/L: 14.1663 
 
 Surface and Volume Properties
  Accessible surface: 400.147  Positive charged surface: 227.111  Negative charged surface: 173.037  Volume: 191
  Hydrophobic surface: 137.591  Hydrophilic surface: 262.556
 
 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.