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CHEMBRIDGE-ZINC04703672

 MMsINC code: MMs00778931
Type: Ionized
Formula: C19H20N5+
SMILES:   [NH2+]1CCN(CC1)c1cc2n3N=C(c4c(-c3nc2cc1)cccc4)C
InChI:   InChI=1/C19H19N5/c1-13-15-4-2-3-5-16(15)19-21-17-7-6-14(12-18(17)24(19)22-13)23-10-8-20-9-11-23/h2-7,12,20H,8-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.404 g/mol  logS: -4.87085  SlogP: 1.6724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267683  Sterimol/B1: 2.09078  Sterimol/B2: 3.42868  Sterimol/B3: 3.53082
  Sterimol/B4: 8.467  Sterimol/L: 16.8097 
 
 Surface and Volume Properties
  Accessible surface: 574.409  Positive charged surface: 411.076  Negative charged surface: 163.332  Volume: 315.625
  Hydrophobic surface: 464.546  Hydrophilic surface: 109.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00778929
CHEMBRIDGE-ZINC04703672