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NANOSIN-ZINC01514764

 MMsINC code: MMs02198342
Type: Neutral
Formula: C20H17BrN4O2
SMILES:   Brc1cc\2c(NC(=O)/C/2=C\NC=2C(=O)N(N(C)C=2C)c2ccccc2)cc1
InChI:   InChI=1/C20H17BrN4O2/c1-12-18(20(27)25(24(12)2)14-6-4-3-5-7-14)22-11-16-15-10-13(21)8-9-17(15)23-19(16)26/h3-11,22H,1-2H3,(H,23,26)/b16-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.286 g/mol  logS: -5.30529  SlogP: 3.4568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203676  Sterimol/B1: 1.969  Sterimol/B2: 2.84947  Sterimol/B3: 3.23555
  Sterimol/B4: 10.1654  Sterimol/L: 16.8935 
 
 Surface and Volume Properties
  Accessible surface: 643.738  Positive charged surface: 326.4  Negative charged surface: 317.338  Volume: 358.5
  Hydrophobic surface: 538.698  Hydrophilic surface: 105.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02198343
NANOSIN-ZINC01514764