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PUBCHEM-ZINC02037670

MMsINC code: MMs02862104

Type: Neutral
Formula: C14H19N5
SMILES:   n1n(C2CCN(CC2)C)c(N)cc1-c1ccncc1
InChI:   InChI=1/C14H19N5/c1-18-8-4-12(5-9-18)19-14(15)10-13(17-19)11-2-6-16-7-3-11/h2-3,6-7,10,12H,4-5,8-9,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=43.6691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.341 g/mol  logS: -1.33438  SlogP: 1.8895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652733  Sterimol/B1: 3.62002  Sterimol/B2: 3.62845  Sterimol/B3: 3.68114
  Sterimol/B4: 6.75267  Sterimol/L: 15.5273 
 
 Surface and Volume Properties
  Accessible surface: 503.863  Positive charged surface: 407.366  Negative charged surface: 96.4968  Volume: 260.375
  Hydrophobic surface: 418.508  Hydrophilic surface: 85.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02862105
PUBCHEM-ZINC02037670