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PUBCHEM-ZINC06112386

 MMsINC code: MMs03544526
Type: Neutral
Formula: C17H18N5O+
SMILES:   O=C1N=C2C(C=CC=C2)=C1NN1CC[N+](CC1)=C1NC=CC=C1
InChI:   InChI=1/C17H17N5O/c23-17-16(13-5-1-2-6-14(13)19-17)20-22-11-9-21(10-12-22)15-7-3-4-8-18-15/h1-8H,9-12H2,(H,19,20,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.365 g/mol  logS: -2.86552  SlogP: 0.252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952696  Sterimol/B1: 2.45471  Sterimol/B2: 3.5791  Sterimol/B3: 3.6946
  Sterimol/B4: 7.56311  Sterimol/L: 16.6943 
 
 Surface and Volume Properties
  Accessible surface: 539.675  Positive charged surface: 361.376  Negative charged surface: 178.299  Volume: 293.125
  Hydrophobic surface: 404.368  Hydrophilic surface: 135.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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.