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ASINEX-ZINC04894781

 MMsINC code: MMs00397377
Type: Neutral
Formula: C13H15N3O6
SMILES:   O(C(=O)C1CCN(CC1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C
InChI:   InChI=1/C13H15N3O6/c1-22-13(17)9-4-6-14(7-5-9)11-3-2-10(15(18)19)8-12(11)16(20)21/h2-3,8-9H,4-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.278 g/mol  logS: -3.60978  SlogP: 1.8924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720175  Sterimol/B1: 2.96004  Sterimol/B2: 3.90119  Sterimol/B3: 4.34615
  Sterimol/B4: 5.301  Sterimol/L: 16.6761 
 
 Surface and Volume Properties
  Accessible surface: 508.735  Positive charged surface: 291.455  Negative charged surface: 217.28  Volume: 261.25
  Hydrophobic surface: 316.942  Hydrophilic surface: 191.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.