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PUBCHEM-ZINC00419193

 MMsINC code: MMs02680260
Type: Neutral
Formula: C12H17N3O4
SMILES:   O(C(=O)Cn1cc([N+](=O)[O-])nc1C)C1CCCCC1
InChI:   InChI=1/C12H17N3O4/c1-9-13-11(15(17)18)7-14(9)8-12(16)19-10-5-3-2-4-6-10/h7,10H,2-6,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.285 g/mol  logS: -2.8562  SlogP: 2.24202  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0690818  Sterimol/B1: 2.0663  Sterimol/B2: 2.5535  Sterimol/B3: 4.32077
  Sterimol/B4: 7.22439  Sterimol/L: 15.3551 
 
 Surface and Volume Properties
  Accessible surface: 502.421  Positive charged surface: 310.408  Negative charged surface: 192.013  Volume: 245.625
  Hydrophobic surface: 349.974  Hydrophilic surface: 152.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.