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PUBCHEM-ZINC05974530

 MMsINC code: MMs03470230
Type: Ionized
Formula: C16H18N5O+
SMILES:   o1c2c(c3c1nc(nc3N)N)CC[NH+](C2)Cc1ccccc1
InChI:   InChI=1/C16H17N5O/c17-14-13-11-6-7-21(8-10-4-2-1-3-5-10)9-12(11)22-15(13)20-16(18)19-14/h1-5H,6-9H2,(H4,17,18,19,20)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.39467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.354 g/mol  logS: -4.80408  SlogP: 1.06117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671759  Sterimol/B1: 3.23514  Sterimol/B2: 3.2974  Sterimol/B3: 4.37114
  Sterimol/B4: 6.06057  Sterimol/L: 15.9641 
 
 Surface and Volume Properties
  Accessible surface: 533.934  Positive charged surface: 373.58  Negative charged surface: 154.783  Volume: 284.875
  Hydrophobic surface: 308.435  Hydrophilic surface: 225.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03470229
PUBCHEM-ZINC05974530