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PUBCHEM-ZINC05830783

 MMsINC code: MMs03405484
Type: Neutral
Formula: C21H18N4O2
SMILES:   o1c2c(cc(cc2)C(N)=N)cc1/C(=C/c1oc2c(cc(cc2)C(N)=N)c1)/C
InChI:   InChI=1/C21H18N4O2/c1-11(19-10-15-8-13(21(24)25)3-5-18(15)27-19)6-16-9-14-7-12(20(22)23)2-4-17(14)26-16/h2-10H,1H3,(H3,22,23)(H3,24,25)/b11-6-

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Potential Energy
Epot(MMFF94)=76.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.401 g/mol  logS: -7.75137  SlogP: 4.30764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592978  Sterimol/B1: 2.25769  Sterimol/B2: 3.78284  Sterimol/B3: 3.93515
  Sterimol/B4: 10.6979  Sterimol/L: 15.6941 
 
 Surface and Volume Properties
  Accessible surface: 614.146  Positive charged surface: 359.152  Negative charged surface: 244.928  Volume: 339.75
  Hydrophobic surface: 377.148  Hydrophilic surface: 236.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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


MMs03405485
PUBCHEM-ZINC05830783