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NCID-ZINC04771616

 MMsINC code: MMs02402757
Type: Neutral
Formula: C13H15N3O
SMILES:   O=C1NC(=NC(C)=C1CCc1ccccc1)N
InChI:   InChI=1/C13H15N3O/c1-9-11(12(17)16-13(14)15-9)8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H3,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.05986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.283 g/mol  logS: -2.9543  SlogP: 1.33767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303289  Sterimol/B1: 2.20128  Sterimol/B2: 2.51611  Sterimol/B3: 3.13305
  Sterimol/B4: 6.51494  Sterimol/L: 14.9431 
 
 Surface and Volume Properties
  Accessible surface: 449.558  Positive charged surface: 282.179  Negative charged surface: 167.379  Volume: 227.125
  Hydrophobic surface: 296.507  Hydrophilic surface: 153.051
 
 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.