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MICROSOURCE-ZINC03977742

 MMsINC code: MMs02188324
Type: Neutral
Formula: C5H7N3O4
SMILES:   O(C(=O)C=[N+]=[N-])CC(N)C(O)=O
InChI:   InChI=1/C5H7N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h1,3H,2,6H2,(H,10,11)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=27.0052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.128 g/mol  logS: 0.06007  SlogP: -1.7579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641175  Sterimol/B1: 2.57463  Sterimol/B2: 2.86868  Sterimol/B3: 3.11092
  Sterimol/B4: 4.10836  Sterimol/L: 12.5623 
 
 Surface and Volume Properties
  Accessible surface: 360.797  Positive charged surface: 178.566  Negative charged surface: 182.231  Volume: 140.5
  Hydrophobic surface: 98.8022  Hydrophilic surface: 261.9948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.