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OTAVA-ZINC01914642

 MMsINC code: MMs02566379
Type: Neutral
Formula: C20H18BrN5O2
SMILES:   Brc1cc(ccc1)C1n2ncnc2NC(=C)C1C(=O)Nc1ccccc1OC
InChI:   InChI=1/C20H18BrN5O2/c1-12-17(19(27)25-15-8-3-4-9-16(15)28-2)18(13-6-5-7-14(21)10-13)26-20(24-12)22-11-23-26/h3-11,17-18H,1H2,2H3,(H,25,27)(H,22,23,24)/t17-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=122.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.301 g/mol  logS: -5.64779  SlogP: 3.9282  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.269956  Sterimol/B1: 3.80348  Sterimol/B2: 6.16901  Sterimol/B3: 6.20619
  Sterimol/B4: 6.5504  Sterimol/L: 12.9177 
 
 Surface and Volume Properties
  Accessible surface: 614.713  Positive charged surface: 360.778  Negative charged surface: 253.935  Volume: 365.875
  Hydrophobic surface: 457.185  Hydrophilic surface: 157.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.