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NCID-ZINC02030136

 MMsINC code: MMs02378444
Type: Tautomer
Formula: C14H19N5
SMILES:   n12c3cc(C)c(cc3nc1N=C(NC2(CC)C)N)C
InChI:   InChI=1/C14H19N5/c1-5-14(4)18-12(15)17-13-16-10-6-8(2)9(3)7-11(10)19(13)14/h6-7H,5H2,1-4H3,(H3,15,16,17,18)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.341 g/mol  logS: -4.55323  SlogP: 2.59674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710806  Sterimol/B1: 2.27643  Sterimol/B2: 2.45313  Sterimol/B3: 4.60559
  Sterimol/B4: 6.32477  Sterimol/L: 13.3631 
 
 Surface and Volume Properties
  Accessible surface: 475.747  Positive charged surface: 306.854  Negative charged surface: 168.893  Volume: 257.5
  Hydrophobic surface: 298.879  Hydrophilic surface: 176.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02378443
NCID-ZINC02030136