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CHEMBLOCK-ZINC04151850

 MMsINC code: MMs00544257
Type: Neutral
Formula: C17H23N5O
SMILES:   O=C(\N=C(/Nc1nc(c2c(n1)c(cc(c2)C)C)C)\N)C(C)(C)C
InChI:   InChI=1/C17H23N5O/c1-9-7-10(2)13-12(8-9)11(3)19-16(20-13)22-15(18)21-14(23)17(4,5)6/h7-8H,1-6H3,(H3,18,19,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.405 g/mol  logS: -4.92799  SlogP: 2.85436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406624  Sterimol/B1: 2.38188  Sterimol/B2: 3.53142  Sterimol/B3: 3.68768
  Sterimol/B4: 7.73638  Sterimol/L: 15.3633 
 
 Surface and Volume Properties
  Accessible surface: 561.601  Positive charged surface: 381.727  Negative charged surface: 174.478  Volume: 313.75
  Hydrophobic surface: 381.023  Hydrophilic surface: 180.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.