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CHEMDIV-ZINC00912668

 MMsINC code: MMs00859149
Type: Neutral
Formula: C21H21N5O2
SMILES:   O(C)c1ccc(cc1)C1N=C(NC(=O)C1)Nc1nc(c2c(n1)cc(cc2)C)C
InChI:   InChI=1/C21H21N5O2/c1-12-4-9-16-13(2)22-20(24-18(16)10-12)26-21-23-17(11-19(27)25-21)14-5-7-15(28-3)8-6-14/h4-10,17H,11H2,1-3H3,(H2,22,23,24,25,26,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.432 g/mol  logS: -5.8979  SlogP: 3.37984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568837  Sterimol/B1: 3.16113  Sterimol/B2: 4.03187  Sterimol/B3: 6.19754
  Sterimol/B4: 7.34894  Sterimol/L: 15.824 
 
 Surface and Volume Properties
  Accessible surface: 622.636  Positive charged surface: 416.998  Negative charged surface: 200.328  Volume: 358.375
  Hydrophobic surface: 469.046  Hydrophilic surface: 153.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.