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CHEMBLOCK-ZINC00141848

 MMsINC code: MMs00501852
Type: Neutral
Formula: C13H17N3O
SMILES:   O=C(NC(Cc1c2c([nH]c1)cccc2)C)CN
InChI:   InChI=1/C13H17N3O/c1-9(16-13(17)7-14)6-10-8-15-12-5-3-2-4-11(10)12/h2-5,8-9,15H,6-7,14H2,1H3,(H,16,17)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.299 g/mol  logS: -1.90095  SlogP: 1.17377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193197  Sterimol/B1: 2.57373  Sterimol/B2: 2.95703  Sterimol/B3: 3.97587
  Sterimol/B4: 7.39817  Sterimol/L: 11.1365 
 
 Surface and Volume Properties
  Accessible surface: 460.16  Positive charged surface: 308.791  Negative charged surface: 148.467  Volume: 235.75
  Hydrophobic surface: 294.885  Hydrophilic surface: 165.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs00501853
CHEMBLOCK-ZINC00141848