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CHEMBLOCK-ZINC04625321

 MMsINC code: MMs00565088
Type: Neutral
Formula: C14H13N5O
SMILES:   O=C(NCCc1[nH]c2c(n1)cccc2)c1nccnc1
InChI:   InChI=1/C14H13N5O/c20-14(12-9-15-7-8-16-12)17-6-5-13-18-10-3-1-2-4-11(10)19-13/h1-4,7-9H,5-6H2,(H,17,20)(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.292 g/mol  logS: -1.24854  SlogP: 1.32537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022388  Sterimol/B1: 2.3389  Sterimol/B2: 3.42331  Sterimol/B3: 3.45258
  Sterimol/B4: 3.88649  Sterimol/L: 18.1694 
 
 Surface and Volume Properties
  Accessible surface: 515.553  Positive charged surface: 365.598  Negative charged surface: 149.955  Volume: 250.125
  Hydrophobic surface: 390.394  Hydrophilic surface: 125.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.