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PUBCHEM-ZINC06651554

 MMsINC code: MMs03834462
Type: Ionized
Formula: C16H17N4O+
SMILES:   O=C(Nc1c2c(ccc1)cccc2)NCCc1[nH+]c[nH]c1
InChI:   InChI=1/C16H16N4O/c21-16(18-9-8-13-10-17-11-19-13)20-15-7-3-5-12-4-1-2-6-14(12)15/h1-7,10-11H,8-9H2,(H,17,19)(H2,18,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.339 g/mol  logS: -3.86819  SlogP: 2.34617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141662  Sterimol/B1: 2.44589  Sterimol/B2: 3.22349  Sterimol/B3: 3.34855
  Sterimol/B4: 6.63647  Sterimol/L: 17.8091 
 
 Surface and Volume Properties
  Accessible surface: 549.901  Positive charged surface: 393.009  Negative charged surface: 145.153  Volume: 279.125
  Hydrophobic surface: 384.992  Hydrophilic surface: 164.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs03834461
PUBCHEM-ZINC06651554