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NCID-ZINC01606520

 MMsINC code: MMs02258481
Type: Neutral
Formula: C7H11N3O4
SMILES:   O=C1NC(=O)N(CC1)CC(N)C(O)=O
InChI:   InChI=1/C7H11N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h4H,1-3,8H2,(H,12,13)(H,9,11,14)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=1.53613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.182 g/mol  logS: 0.39639  SlogP: -1.6598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889796  Sterimol/B1: 2.50057  Sterimol/B2: 2.90195  Sterimol/B3: 3.06412
  Sterimol/B4: 4.89677  Sterimol/L: 12.1858 
 
 Surface and Volume Properties
  Accessible surface: 368.906  Positive charged surface: 237.286  Negative charged surface: 131.62  Volume: 168.25
  Hydrophobic surface: 128.071  Hydrophilic surface: 240.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.