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ASINEX-ZINC04045818

 MMsINC code: MMs00298400
Type: Neutral
Formula: C14H18N4O3
SMILES:   OC(CNCCNc1c2ncccc2c([N+](=O)[O-])cc1)C
InChI:   InChI=1/C14H18N4O3/c1-10(19)9-15-7-8-16-12-4-5-13(18(20)21)11-3-2-6-17-14(11)12/h2-6,10,15-16,19H,7-9H2,1H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.553 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: 0.0178507  Sterimol/B1: 2.40029  Sterimol/B2: 3.43571  Sterimol/B3: 4.96557
  Sterimol/B4: 5.16201  Sterimol/L: 17.5515 
 
 Surface and Volume Properties
  Accessible surface: 546.381  Positive charged surface: 349.646  Negative charged surface: 190.759  Volume: 269.625
  Hydrophobic surface: 357.44  Hydrophilic surface: 188.941
 
 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


MMs00298401
ASINEX-ZINC04045818