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NCID-ZINC01718099

MMsINC code: MMs02343472

Type: Neutral
Formula: C12H15N3O
SMILES:   O=C1N(C=Nc2c1cc(N)cc2)CCCC
InChI:   InChI=1/C12H15N3O/c1-2-3-6-15-8-14-11-5-4-9(13)7-10(11)12(15)16/h4-5,7-8H,2-3,6,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=22.3932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.272 g/mol  logS: -2.74682  SlogP: 2.1845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519645  Sterimol/B1: 2.19894  Sterimol/B2: 3.18886  Sterimol/B3: 4.28442
  Sterimol/B4: 4.81684  Sterimol/L: 14.7555 
 
 Surface and Volume Properties
  Accessible surface: 447.153  Positive charged surface: 314.812  Negative charged surface: 132.341  Volume: 218.375
  Hydrophobic surface: 298.27  Hydrophilic surface: 148.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.