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IBS-ZINC02328008

 MMsINC code: MMs01833579
Type: Neutral
Formula: C21H19N5O3
SMILES:   Oc1ccccc1-c1[nH]nc(c1)C(=O)NC=1C(=O)N(N(C)C=1C)c1ccccc1
InChI:   InChI=1/C21H19N5O3/c1-13-19(21(29)26(25(13)2)14-8-4-3-5-9-14)22-20(28)17-12-16(23-24-17)15-10-6-7-11-18(15)27/h3-12,27H,1-2H3,(H,22,28)(H,23,24)

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Potential Energy
Epot(MMFF94)=152.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.415 g/mol  logS: -4.60963  SlogP: 2.6372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425312  Sterimol/B1: 2.16922  Sterimol/B2: 3.36805  Sterimol/B3: 4.689
  Sterimol/B4: 8.9015  Sterimol/L: 20.0773 
 
 Surface and Volume Properties
  Accessible surface: 661.805  Positive charged surface: 385.829  Negative charged surface: 275.977  Volume: 364.75
  Hydrophobic surface: 497.703  Hydrophilic surface: 164.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.