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ASINEX-ZINC05043950

 MMsINC code: MMs00439939
Type: Neutral
Formula: C14H18N4O3
SMILES:   OCC(NCCNc1c2ncccc2c([N+](=O)[O-])cc1)C
InChI:   InChI=1/C14H18N4O3/c1-10(9-19)15-7-8-16-12-4-5-13(18(20)21)11-3-2-6-17-14(11)12/h2-6,10,15-16,19H,7-9H2,1H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.323 g/mol  logS: -2.45172  SlogP: 1.5253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027437  Sterimol/B1: 2.13288  Sterimol/B2: 4.31703  Sterimol/B3: 4.41583
  Sterimol/B4: 5.87392  Sterimol/L: 16.1751 
 
 Surface and Volume Properties
  Accessible surface: 538.405  Positive charged surface: 357.042  Negative charged surface: 176.166  Volume: 270
  Hydrophobic surface: 355.52  Hydrophilic surface: 182.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00439940
ASINEX-ZINC05043950