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PUBCHEM-ZINC06207906

 MMsINC code: MMs03615709
Type: Neutral
Formula: C21H19N5O
SMILES:   O=C(Nc1c2c(ccc1)cccc2)C(Cc1ccccc1C)c1[nH]nnn1
InChI:   InChI=1/C21H19N5O/c1-14-7-2-3-9-16(14)13-18(20-23-25-26-24-20)21(27)22-19-12-6-10-15-8-4-5-11-17(15)19/h2-12,18H,13H2,1H3,(H,22,27)(H,23,24,25,26)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=134.816 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: 0.0994573  Sterimol/B1: 3.01957  Sterimol/B2: 4.20124  Sterimol/B3: 4.52659
  Sterimol/B4: 6.28437  Sterimol/L: 16.9711 
 
 Surface and Volume Properties
  Accessible surface: 585.074  Positive charged surface: 285.115  Negative charged surface: 262.286  Volume: 338.125
  Hydrophobic surface: 502.757  Hydrophilic surface: 82.317
 
 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


MMs03615710
PUBCHEM-ZINC06207906