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NIH-ZINC02907488

MMsINC code: MMs02524856

Type: Neutral
Formula: C12H17N3O2
SMILES:   O=C(NCCCNCc1ccccc1)\C=N\O
InChI:   InChI=1/C12H17N3O2/c16-12(10-15-17)14-8-4-7-13-9-11-5-2-1-3-6-11/h1-3,5-6,10,13,17H,4,7-9H2,(H,14,16)/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=46.3718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.287 g/mol  logS: -1.34749  SlogP: 1.0089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448647  Sterimol/B1: 2.1942  Sterimol/B2: 3.6054  Sterimol/B3: 3.71524
  Sterimol/B4: 4.40287  Sterimol/L: 18.9285 
 
 Surface and Volume Properties
  Accessible surface: 517.534  Positive charged surface: 344.528  Negative charged surface: 173.006  Volume: 236.5
  Hydrophobic surface: 335.822  Hydrophilic surface: 181.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02524857
NIH-ZINC02907488