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ASINEX-ZINC03877888

 MMsINC code: MMs00291184
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+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.712 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: 0.203744  Sterimol/B1: 2.43569  Sterimol/B2: 4.06438  Sterimol/B3: 5.89046
  Sterimol/B4: 7.02436  Sterimol/L: 13.3621 
 
 Surface and Volume Properties
  Accessible surface: 505.044  Positive charged surface: 317.58  Negative charged surface: 182.273  Volume: 268.625
  Hydrophobic surface: 355.424  Hydrophilic surface: 149.62
 
 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


MMs00291185
ASINEX-ZINC03877888