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ASINEX-ZINC03877890

 MMsINC code: MMs00291187
Type: Neutral
Formula: C15H18N4O2
SMILES:   O=[N+]([O-])c1c2c(nccc2)c(N2CC(NC(C2)C)C)cc1
InChI:   InChI=1/C15H18N4O2/c1-10-8-18(9-11(2)17-10)14-6-5-13(19(20)21)12-4-3-7-16-15(12)14/h3-7,10-11,17H,8-9H2,1-2H3/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.335 g/mol  logS: -3.26126  SlogP: 2.3296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151319  Sterimol/B1: 2.47795  Sterimol/B2: 3.63493  Sterimol/B3: 5.79005
  Sterimol/B4: 6.1728  Sterimol/L: 13.5446 
 
 Surface and Volume Properties
  Accessible surface: 500.698  Positive charged surface: 315.511  Negative charged surface: 179.613  Volume: 269.625
  Hydrophobic surface: 350.628  Hydrophilic surface: 150.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00291188
ASINEX-ZINC03877890