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ASINEX-ZINC00260057

 MMsINC code: MMs00101644
Type: Neutral
Formula: C12H16N2O3
SMILES:   o1cccc1C(=O)NNC(=O)C1CCCCC1
InChI:   InChI=1/C12H16N2O3/c15-11(9-5-2-1-3-6-9)13-14-12(16)10-7-4-8-17-10/h4,7-9H,1-3,5-6H2,(H,13,15)(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.271 g/mol  logS: -3.42159  SlogP: 1.6209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299283  Sterimol/B1: 2.89452  Sterimol/B2: 3.09275  Sterimol/B3: 3.59822
  Sterimol/B4: 3.7904  Sterimol/L: 16.1355 
 
 Surface and Volume Properties
  Accessible surface: 468.789  Positive charged surface: 295.463  Negative charged surface: 173.325  Volume: 225.875
  Hydrophobic surface: 361.142  Hydrophilic surface: 107.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.