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ASINEX-ZINC04832317

 MMsINC code: MMs00375432
Type: Neutral
Formula: C12H13N5O5
SMILES:   o1nc2c(n1)c([N+](=O)[O-])cc([N+](=O)[O-])c2N1CCCCCC1
InChI:   InChI=1/C12H13N5O5/c18-16(19)8-7-9(17(20)21)12(11-10(8)13-22-14-11)15-5-3-1-2-4-6-15/h7H,1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.266 g/mol  logS: -4.30332  SlogP: 2.4196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137961  Sterimol/B1: 3.58973  Sterimol/B2: 4.0976  Sterimol/B3: 4.11753
  Sterimol/B4: 6.02414  Sterimol/L: 13.5771 
 
 Surface and Volume Properties
  Accessible surface: 453.393  Positive charged surface: 239.785  Negative charged surface: 213.607  Volume: 245
  Hydrophobic surface: 236.892  Hydrophilic surface: 216.501
 
 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.