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PUBCHEM-ZINC05644224

 MMsINC code: MMs03333207
Type: Ionized
Formula: C15H19N4O2+
SMILES:   OC(=O)c1c2c(ncnc2N2CC[NH+](CC2)CC)ccc1
InChI:   InChI=1/C15H18N4O2/c1-2-18-6-8-19(9-7-18)14-13-11(15(20)21)4-3-5-12(13)16-10-17-14/h3-5,10H,2,6-9H2,1H3,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.343 g/mol  logS: -2.69204  SlogP: 0.0528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952991  Sterimol/B1: 2.53638  Sterimol/B2: 4.28161  Sterimol/B3: 4.33282
  Sterimol/B4: 5.79861  Sterimol/L: 14.7094 
 
 Surface and Volume Properties
  Accessible surface: 492.249  Positive charged surface: 367.662  Negative charged surface: 120.99  Volume: 279
  Hydrophobic surface: 318.206  Hydrophilic surface: 174.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03333206
PUBCHEM-ZINC05644224