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IBS-ZINC04028994

 MMsINC code: MMs01875731
Type: Ionized
Formula: C16H19N4O+
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cn(nc1)C
InChI:   InChI=1/C16H18N4O/c1-20-9-10(8-18-20)15-16-12(5-6-17-15)13-7-11(21-2)3-4-14(13)19-16/h3-4,7-9,15,17,19H,5-6H2,1-2H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.355 g/mol  logS: -1.87601  SlogP: 1.57357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045592  Sterimol/B1: 2.55889  Sterimol/B2: 3.28937  Sterimol/B3: 3.33921
  Sterimol/B4: 7.69903  Sterimol/L: 16.8558 
 
 Surface and Volume Properties
  Accessible surface: 534.519  Positive charged surface: 423.801  Negative charged surface: 105.331  Volume: 280.75
  Hydrophobic surface: 432.207  Hydrophilic surface: 102.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01875730
IBS-ZINC04028994