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PUBCHEM-ZINC05705520

 MMsINC code: MMs03354509
Type: Neutral
Formula: C16H18N5O2+
SMILES:   O=C1N(C)C(=O)N(c2[nH]c3[n+](c12)CCN3c1ccccc1C)C
InChI:   InChI=1/C16H17N5O2/c1-10-6-4-5-7-11(10)20-8-9-21-12-13(17-15(20)21)18(2)16(23)19(3)14(12)22/h4-7H,8-9H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.353 g/mol  logS: -3.32626  SlogP: 1.67052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107598  Sterimol/B1: 2.19591  Sterimol/B2: 4.37303  Sterimol/B3: 5.29833
  Sterimol/B4: 6.19252  Sterimol/L: 15.3029 
 
 Surface and Volume Properties
  Accessible surface: 538.888  Positive charged surface: 403.481  Negative charged surface: 135.407  Volume: 291.125
  Hydrophobic surface: 427.506  Hydrophilic surface: 111.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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.