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NCID-ZINC01558993

 MMsINC code: MMs02221866
Type: Neutral
Formula: C14H15N5O
SMILES:   o1nc(c2c1ncnc2NCN(C)C)-c1ccccc1
InChI:   InChI=1/C14H15N5O/c1-19(2)9-17-13-11-12(10-6-4-3-5-7-10)18-20-14(11)16-8-15-13/h3-8H,9H2,1-2H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.308 g/mol  logS: -3.65156  SlogP: 2.2158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673901  Sterimol/B1: 2.37928  Sterimol/B2: 2.5694  Sterimol/B3: 3.71139
  Sterimol/B4: 8.29237  Sterimol/L: 12.844 
 
 Surface and Volume Properties
  Accessible surface: 481.367  Positive charged surface: 337.016  Negative charged surface: 139.724  Volume: 257
  Hydrophobic surface: 360.06  Hydrophilic surface: 121.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.