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NCID-ZINC01702639

 MMsINC code: MMs02331911
Type: Neutral
Formula: C7H10N4O4
SMILES:   O=C1NC(=O)NC=C1NC(=O)NCCO
InChI:   InChI=1/C7H10N4O4/c12-2-1-8-6(14)10-4-3-9-7(15)11-5(4)13/h3,12H,1-2H2,(H2,8,10,14)(H2,9,11,13,15)

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Potential Energy
Epot(MMFF94)=6.76313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.181 g/mol  logS: -0.28985  SlogP: -2.0413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365914  Sterimol/B1: 2.47455  Sterimol/B2: 2.75115  Sterimol/B3: 2.96841
  Sterimol/B4: 5.02474  Sterimol/L: 13.9041 
 
 Surface and Volume Properties
  Accessible surface: 402.742  Positive charged surface: 276.089  Negative charged surface: 126.653  Volume: 175.5
  Hydrophobic surface: 138.204  Hydrophilic surface: 264.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.