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PUBCHEM-ZINC05494307

 MMsINC code: MMs03285976
Type: Ionized
Formula: C9H12N3O4-
SMILES:   O=C1NC(=O)NC(N)=C1CCCCC(=O)[O-]
InChI:   InChI=1/C9H13N3O4/c10-7-5(3-1-2-4-6(13)14)8(15)12-9(16)11-7/h1-4H2,(H,13,14)(H4,10,11,12,15,16)/p-1

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Potential Energy
Epot(MMFF94)=-36.9304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.212 g/mol  logS: -1.20588  SlogP: -1.6936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667812  Sterimol/B1: 2.69748  Sterimol/B2: 3.25751  Sterimol/B3: 4.10006
  Sterimol/B4: 4.51914  Sterimol/L: 14.7171 
 
 Surface and Volume Properties
  Accessible surface: 424.516  Positive charged surface: 259.155  Negative charged surface: 165.361  Volume: 197.125
  Hydrophobic surface: 116.969  Hydrophilic surface: 307.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03285975
PUBCHEM-ZINC05494307