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NCID-ZINC01600525

 MMsINC code: MMs02253663
Type: Neutral
Formula: C6H8N4O3
SMILES:   O=C1NC(=O)NC=C1CNC(=O)N
InChI:   InChI=1/C6H8N4O3/c7-5(12)8-1-3-2-9-6(13)10-4(3)11/h2H,1H2,(H3,7,8,12)(H2,9,10,11,13)

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Potential Energy
Epot(MMFF94)=-52.3295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.155 g/mol  logS: -0.54242  SlogP: -1.622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107268  Sterimol/B1: 2.45528  Sterimol/B2: 3.13856  Sterimol/B3: 3.21844
  Sterimol/B4: 5.1276  Sterimol/L: 12.2436 
 
 Surface and Volume Properties
  Accessible surface: 351.312  Positive charged surface: 218.033  Negative charged surface: 133.279  Volume: 149.25
  Hydrophobic surface: 65.2756  Hydrophilic surface: 286.0364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.