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PUBCHEM-ZINC05134632

 MMsINC code: MMs03209620
Type: Ionized
Formula: C7H10N3O4-
SMILES:   O=C(NCC(=O)[O-])C1N(N=O)CCC1
InChI:   InChI=1/C7H11N3O4/c11-6(12)4-8-7(13)5-2-1-3-10(5)9-14/h5H,1-4H2,(H,8,13)(H,11,12)/p-1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=34.3389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.174 g/mol  logS: -0.77207  SlogP: -2.0017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133323  Sterimol/B1: 2.34981  Sterimol/B2: 2.49411  Sterimol/B3: 3.90735
  Sterimol/B4: 5.53393  Sterimol/L: 12.2889 
 
 Surface and Volume Properties
  Accessible surface: 383.861  Positive charged surface: 209.359  Negative charged surface: 174.502  Volume: 169.375
  Hydrophobic surface: 250.915  Hydrophilic surface: 132.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03209619
PUBCHEM-ZINC05134632