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CHEMDIV-ZINC06943703

 MMsINC code: MMs01067113
Type: Neutral
Formula: C22H21N5O3
SMILES:   O(C)c1ccccc1NC(=O)CN1N=C(c2c(nn(c2C)-c2ccccc2)C1=O)C
InChI:   InChI=1/C22H21N5O3/c1-14-20-15(2)27(16-9-5-4-6-10-16)25-21(20)22(29)26(24-14)13-19(28)23-17-11-7-8-12-18(17)30-3/h4-12H,13H2,1-3H3,(H,23,28)

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Potential Energy
Epot(MMFF94)=173.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.442 g/mol  logS: -4.75985  SlogP: 3.00782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772552  Sterimol/B1: 2.11293  Sterimol/B2: 3.20031  Sterimol/B3: 5.6523
  Sterimol/B4: 8.43155  Sterimol/L: 19.8971 
 
 Surface and Volume Properties
  Accessible surface: 679.046  Positive charged surface: 421.664  Negative charged surface: 257.383  Volume: 379.875
  Hydrophobic surface: 554.347  Hydrophilic surface: 124.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.