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CHEMDIV-ZINC04872861

 MMsINC code: MMs00958993
Type: Neutral
Formula: C16H15BrN4O2
SMILES:   Brc1ccc(cc1)-c1onc(c1)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C16H15BrN4O2/c17-13-4-2-12(3-5-13)15-10-14(20-23-15)16(22)19-6-1-8-21-9-7-18-11-21/h2-5,7,9-11H,1,6,8H2,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.226 g/mol  logS: -4.31019  SlogP: 3.3871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173513  Sterimol/B1: 2.42688  Sterimol/B2: 3.56552  Sterimol/B3: 3.64386
  Sterimol/B4: 5.49778  Sterimol/L: 21.529 
 
 Surface and Volume Properties
  Accessible surface: 604.26  Positive charged surface: 333.46  Negative charged surface: 270.8  Volume: 313
  Hydrophobic surface: 488.073  Hydrophilic surface: 116.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.