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NCID-ZINC01631664

 MMsINC code: MMs02276528
Type: Neutral
Formula: C7H10N2O4
SMILES:   O=C1NC(=O)NC=C1COCCO
InChI:   InChI=1/C7H10N2O4/c10-1-2-13-4-5-3-8-7(12)9-6(5)11/h3,10H,1-2,4H2,(H2,8,9,11,12)

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Potential Energy
Epot(MMFF94)=-7.24339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.167 g/mol  logS: -0.36274  SlogP: -1.2814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342219  Sterimol/B1: 2.49312  Sterimol/B2: 2.81551  Sterimol/B3: 2.9002
  Sterimol/B4: 5.03848  Sterimol/L: 12.4409 
 
 Surface and Volume Properties
  Accessible surface: 371.4  Positive charged surface: 255.188  Negative charged surface: 116.211  Volume: 159.5
  Hydrophobic surface: 160.537  Hydrophilic surface: 210.863
 
 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.