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ENAMINE-ZINC06651831

 MMsINC code: MMs01692461
Type: Neutral
Formula: C9H7N5O3
SMILES:   O=C1NC(=O)NC(=O)C1=CNc1nccnc1
InChI:   InChI=1/C9H7N5O3/c15-7-5(8(16)14-9(17)13-7)3-12-6-4-10-1-2-11-6/h1-4H,(H,11,12)(H2,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=16.5454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.187 g/mol  logS: -0.19573  SlogP: -0.8616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000692411  Sterimol/B1: 2.1033  Sterimol/B2: 2.28937  Sterimol/B3: 3.8814
  Sterimol/B4: 4.19005  Sterimol/L: 14.3973 
 
 Surface and Volume Properties
  Accessible surface: 397.522  Positive charged surface: 256.967  Negative charged surface: 140.556  Volume: 187.125
  Hydrophobic surface: 151.712  Hydrophilic surface: 245.81
 
 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.