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NCID-ZINC04769362

 MMsINC code: MMs02402129
Type: Neutral
Formula: C15H19N3O
SMILES:   O=C(N)C1CCCN(C1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C15H19N3O/c16-15(19)11-4-3-7-18(9-11)10-12-8-17-14-6-2-1-5-13(12)14/h1-2,5-6,8,11,17H,3-4,7,9-10H2,(H2,16,19)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.337 g/mol  logS: -2.13365  SlogP: 2.1316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817119  Sterimol/B1: 2.46425  Sterimol/B2: 2.71173  Sterimol/B3: 4.08484
  Sterimol/B4: 6.61571  Sterimol/L: 14.8322 
 
 Surface and Volume Properties
  Accessible surface: 485.853  Positive charged surface: 325.337  Negative charged surface: 157.72  Volume: 254.625
  Hydrophobic surface: 328.984  Hydrophilic surface: 156.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02402130
NCID-ZINC04769362