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PUBCHEM-ZINC05519756

 MMsINC code: MMs03295767
Type: Neutral
Formula: C21H19N5O
SMILES:   O=C(Nc1c2c(ccc1)cccc2)C(Cc1cc(ccc1)C)c1[nH]nnn1
InChI:   InChI=1/C21H19N5O/c1-14-6-4-7-15(12-14)13-18(20-23-25-26-24-20)21(27)22-19-11-5-9-16-8-2-3-10-17(16)19/h2-12,18H,13H2,1H3,(H,22,27)(H,23,24,25,26)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=96.6857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.417 g/mol  logS: -5.25447  SlogP: 3.62629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881284  Sterimol/B1: 3.77997  Sterimol/B2: 4.337  Sterimol/B3: 5.28531
  Sterimol/B4: 5.40864  Sterimol/L: 17.2802 
 
 Surface and Volume Properties
  Accessible surface: 605.875  Positive charged surface: 304.828  Negative charged surface: 262.365  Volume: 342
  Hydrophobic surface: 517.065  Hydrophilic surface: 88.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03295768
PUBCHEM-ZINC05519756