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NCID-ZINC06006793

 MMsINC code: MMs02516255
Type: Neutral
Formula: C10H10N4O2
SMILES:   O=C1Nc2nccnc2C(=O)N2C1CCC2
InChI:   InChI=1/C10H10N4O2/c15-9-6-2-1-5-14(6)10(16)7-8(13-9)12-4-3-11-7/h3-4,6H,1-2,5H2,(H,12,13,15)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=94.4756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.216 g/mol  logS: -0.27623  SlogP: 0.0333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950901  Sterimol/B1: 2.65904  Sterimol/B2: 3.04016  Sterimol/B3: 3.45424
  Sterimol/B4: 5.35792  Sterimol/L: 12.1087 
 
 Surface and Volume Properties
  Accessible surface: 387.887  Positive charged surface: 284.52  Negative charged surface: 103.368  Volume: 190.375
  Hydrophobic surface: 246.913  Hydrophilic surface: 140.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.