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ASINEX-ZINC01357739

 MMsINC code: MMs00244919
Type: Neutral
Formula: C17H19N5O2
SMILES:   O=C(NNC(=O)c1ccccc1)C1CCCN(C1)c1ncccn1
InChI:   InChI=1/C17H19N5O2/c23-15(13-6-2-1-3-7-13)20-21-16(24)14-8-4-11-22(12-14)17-18-9-5-10-19-17/h1-3,5-7,9-10,14H,4,8,11-12H2,(H,20,23)(H,21,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.372 g/mol  logS: -3.35071  SlogP: 1.1542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315725  Sterimol/B1: 2.58272  Sterimol/B2: 3.60188  Sterimol/B3: 5.11261
  Sterimol/B4: 5.68704  Sterimol/L: 18.2024 
 
 Surface and Volume Properties
  Accessible surface: 590.78  Positive charged surface: 398.933  Negative charged surface: 191.847  Volume: 308
  Hydrophobic surface: 471.624  Hydrophilic surface: 119.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.