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PUBCHEM-ZINC02508390

MMsINC code: MMs02890765

Type: Neutral
Formula: C15H19N5
SMILES:   n1c(ccnc1N)-c1ccc(N2CCN(CC2)C)cc1
InChI:   InChI=1/C15H19N5/c1-19-8-10-20(11-9-19)13-4-2-12(3-5-13)14-6-7-17-15(16)18-14/h2-7H,8-11H2,1H3,(H2,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=101.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.352 g/mol  logS: -2.97968  SlogP: 1.4776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187925  Sterimol/B1: 2.68417  Sterimol/B2: 3.3465  Sterimol/B3: 3.90653
  Sterimol/B4: 4.10903  Sterimol/L: 16.8686 
 
 Surface and Volume Properties
  Accessible surface: 509.735  Positive charged surface: 401.304  Negative charged surface: 104.244  Volume: 270.375
  Hydrophobic surface: 384.379  Hydrophilic surface: 125.356
 
 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


MMs02890766
PUBCHEM-ZINC02508390