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PUBCHEM-ZINC03874750

 MMsINC code: MMs03082563
Type: Ionized
Formula: C5H8N3O4-
SMILES:   O=C([O-])C1N([N+]([O-])=NO)CCC1
InChI:   InChI=1/C5H9N3O4/c9-5(10)4-2-1-3-7(4)8(12)6-11/h4,11H,1-3H2,(H,9,10)/p-1/b8-6+/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.136 g/mol  logS: -0.26524  SlogP: -1.5326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222177  Sterimol/B1: 2.26006  Sterimol/B2: 3.12347  Sterimol/B3: 3.52126
  Sterimol/B4: 6.0215  Sterimol/L: 9.31863 
 
 Surface and Volume Properties
  Accessible surface: 323.018  Positive charged surface: 174.732  Negative charged surface: 148.285  Volume: 137.875
  Hydrophobic surface: 141.24  Hydrophilic surface: 181.778
 
 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:


MMs03082562
PUBCHEM-ZINC03874750