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NCID-ZINC01633844

 MMsINC code: MMs02277956
Type: Neutral
Formula: C21H19BrN6O4
SMILES:   Brc1cnc(Oc2ccc(NC(=O)NC(=O)c3ccccc3NC(=O)CN)cc2C)nc1
InChI:   InChI=1/C21H19BrN6O4/c1-12-8-14(6-7-17(12)32-21-24-10-13(22)11-25-21)26-20(31)28-19(30)15-4-2-3-5-16(15)27-18(29)9-23/h2-8,10-11H,9,23H2,1H3,(H,27,29)(H2,26,28,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.325 g/mol  logS: -6.01502  SlogP: 3.19892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426692  Sterimol/B1: 2.29061  Sterimol/B2: 4.85224  Sterimol/B3: 6.84611
  Sterimol/B4: 7.34787  Sterimol/L: 21.5745 
 
 Surface and Volume Properties
  Accessible surface: 751.972  Positive charged surface: 441.019  Negative charged surface: 310.953  Volume: 407.25
  Hydrophobic surface: 543.882  Hydrophilic surface: 208.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs02277957
NCID-ZINC01633844