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ASINEX-ZINC00418505

 MMsINC code: MMs00132444
Type: Neutral
Formula: C13H17N5O2
SMILES:   O(CC(C)C)c1ccc(cc1)-c1nn(nn1)CC(=O)N
InChI:   InChI=1/C13H17N5O2/c1-9(2)8-20-11-5-3-10(4-6-11)13-15-17-18(16-13)7-12(14)19/h3-6,9H,7-8H2,1-2H3,(H2,14,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.312 g/mol  logS: -2.97482  SlogP: 1.1266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321465  Sterimol/B1: 2.21322  Sterimol/B2: 2.48084  Sterimol/B3: 3.95391
  Sterimol/B4: 6.18989  Sterimol/L: 17.7191 
 
 Surface and Volume Properties
  Accessible surface: 537.13  Positive charged surface: 339.83  Negative charged surface: 197.301  Volume: 262.75
  Hydrophobic surface: 321.021  Hydrophilic surface: 216.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.