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PUBCHEM-ZINC05696149

 MMsINC code: MMs03351659
Type: Neutral
Formula: C16H18N5O2+
SMILES:   O=C1NC(=O)N(c2[nH]c3[n+](c12)CCN3c1cc(C)c(cc1)C)C
InChI:   InChI=1/C16H17N5O2/c1-9-4-5-11(8-10(9)2)20-6-7-21-12-13(17-15(20)21)19(3)16(23)18-14(12)22/h4-5,8H,6-7H2,1-3H3,(H,18,22,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.353 g/mol  logS: -4.21962  SlogP: 1.63674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141591  Sterimol/B1: 2.42275  Sterimol/B2: 2.72308  Sterimol/B3: 2.84194
  Sterimol/B4: 6.78392  Sterimol/L: 15.405 
 
 Surface and Volume Properties
  Accessible surface: 536.207  Positive charged surface: 375.456  Negative charged surface: 160.751  Volume: 287.625
  Hydrophobic surface: 369.159  Hydrophilic surface: 167.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.