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NANOSIN-ZINC00048044

 MMsINC code: MMs02189889
Type: Tautomer
Formula: C14H15N5
SMILES:   [nH]1c2ncnc(NC(Cc3ccccc3)C)c2nc1
InChI:   InChI=1/C14H15N5/c1-10(7-11-5-3-2-4-6-11)19-14-12-13(16-8-15-12)17-9-18-14/h2-6,8-10H,7H2,1H3,(H2,15,16,17,18,19)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.309 g/mol  logS: -3.73624  SlogP: 2.39597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205087  Sterimol/B1: 2.20244  Sterimol/B2: 2.74712  Sterimol/B3: 5.17398
  Sterimol/B4: 7.97374  Sterimol/L: 12.3116 
 
 Surface and Volume Properties
  Accessible surface: 486.477  Positive charged surface: 350.231  Negative charged surface: 136.247  Volume: 250.25
  Hydrophobic surface: 354.731  Hydrophilic surface: 131.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:


MMs02189888
NANOSIN-ZINC00048044