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ASINEX-ZINC00626070

 MMsINC code: MMs00142561
Type: Neutral
Formula: C17H21N5O4
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(O)CO)NCCc1ccccc1)C
InChI:   InChI=1/C17H21N5O4/c1-21-14-13(15(25)20-17(21)26)22(9-12(24)10-23)16(19-14)18-8-7-11-5-3-2-4-6-11/h2-6,12,23-24H,7-10H2,1H3,(H,18,19)(H,20,25,26)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.386 g/mol  logS: -2.61681  SlogP: 0.45687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651802  Sterimol/B1: 2.40773  Sterimol/B2: 3.29599  Sterimol/B3: 4.19977
  Sterimol/B4: 10.9352  Sterimol/L: 16.0643 
 
 Surface and Volume Properties
  Accessible surface: 623.749  Positive charged surface: 431.678  Negative charged surface: 192.071  Volume: 328.125
  Hydrophobic surface: 397.54  Hydrophilic surface: 226.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.