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NCID-ZINC01716197

 MMsINC code: MMs02341883
Type: Neutral
Formula: C10H8N4O2
SMILES:   O=C(N)c1nc2c(nc1C(=O)N)cccc2
InChI:   InChI=1/C10H8N4O2/c11-9(15)7-8(10(12)16)14-6-4-2-1-3-5(6)13-7/h1-4H,(H2,11,15)(H2,12,16)

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Potential Energy
Epot(MMFF94)=81.5999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.2 g/mol  logS: -1.49416  SlogP: -0.1724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322914  Sterimol/B1: 2.62357  Sterimol/B2: 3.35218  Sterimol/B3: 4.0174
  Sterimol/B4: 4.78041  Sterimol/L: 11.2015 
 
 Surface and Volume Properties
  Accessible surface: 395.829  Positive charged surface: 240.633  Negative charged surface: 155.196  Volume: 188.25
  Hydrophobic surface: 156.972  Hydrophilic surface: 238.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.