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AURORAFEINCHEMIE-ZINC05071931

 MMsINC code: MMs00472214
Type: Neutral
Formula: C19H23N5O3
SMILES:   O(C(C)(C)C)C(=O)N1CCCC1C(=O)N\N=C\c1cc2nccnc2cc1
InChI:   InChI=1/C19H23N5O3/c1-19(2,3)27-18(26)24-10-4-5-16(24)17(25)23-22-12-13-6-7-14-15(11-13)21-9-8-20-14/h6-9,11-12,16H,4-5,10H2,1-3H3,(H,23,25)/b22-12+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.425 g/mol  logS: -2.74686  SlogP: 2.4794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468423  Sterimol/B1: 2.50422  Sterimol/B2: 3.25851  Sterimol/B3: 3.91967
  Sterimol/B4: 8.59812  Sterimol/L: 19.5508 
 
 Surface and Volume Properties
  Accessible surface: 668.066  Positive charged surface: 480.361  Negative charged surface: 187.705  Volume: 355.125
  Hydrophobic surface: 494.241  Hydrophilic surface: 173.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.