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IBS-ZINC02107320

 MMsINC code: MMs01786692
Type: Neutral
Formula: C17H17BrN4O2
SMILES:   Brc1cc2c3N=CN(CCCN4CCCC4=O)C(=O)c3[nH]c2cc1
InChI:   InChI=1/C17H17BrN4O2/c18-11-4-5-13-12(9-11)15-16(20-13)17(24)22(10-19-15)8-2-7-21-6-1-3-14(21)23/h4-5,9-10,20H,1-3,6-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.253 g/mol  logS: -4.01583  SlogP: 3.0585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833206  Sterimol/B1: 3.30096  Sterimol/B2: 3.31329  Sterimol/B3: 4.86293
  Sterimol/B4: 5.01739  Sterimol/L: 18.1793 
 
 Surface and Volume Properties
  Accessible surface: 602.227  Positive charged surface: 342.57  Negative charged surface: 253.846  Volume: 323.5
  Hydrophobic surface: 463.559  Hydrophilic surface: 138.668
 
 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.