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PUBCHEM-ZINC03031027

 MMsINC code: MMs02983116
Type: Ionized
Formula: C15H16N5O+
SMILES:   o1c2c(nc1-c1cnc(nc1)N1CC[NH2+]CC1)cccc2
InChI:   InChI=1/C15H15N5O/c1-2-4-13-12(3-1)19-14(21-13)11-9-17-15(18-10-11)20-7-5-16-6-8-20/h1-4,9-10,16H,5-8H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.327 g/mol  logS: -4.02395  SlogP: 0.6682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156284  Sterimol/B1: 2.85663  Sterimol/B2: 3.14355  Sterimol/B3: 3.38044
  Sterimol/B4: 4.60069  Sterimol/L: 17.3517 
 
 Surface and Volume Properties
  Accessible surface: 531.711  Positive charged surface: 422.405  Negative charged surface: 109.306  Volume: 269.75
  Hydrophobic surface: 396.96  Hydrophilic surface: 134.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02983115
PUBCHEM-ZINC03031027