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NCID-ZINC01604353

 MMsINC code: MMs02256859
Type: Neutral
Formula: C6H4N4O3
SMILES:   O=C1NC(=O)NC2=C1NC=NC2=O
InChI:   InChI=1/C6H4N4O3/c11-4-3-2(7-1-8-4)5(12)10-6(13)9-3/h1H,(H,7,8,11)(H2,9,10,12,13)

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Potential Energy
Epot(MMFF94)=-2.78023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.123 g/mol  logS: -1.47717  SlogP: -1.8045  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.80399e-07  Sterimol/B1: 2.0959  Sterimol/B2: 2.09841  Sterimol/B3: 4.1105
  Sterimol/B4: 4.8755  Sterimol/L: 10.18 
 
 Surface and Volume Properties
  Accessible surface: 305.367  Positive charged surface: 181.702  Negative charged surface: 123.665  Volume: 136.75
  Hydrophobic surface: 36.9889  Hydrophilic surface: 268.3781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.