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CHEMSTAR-ZINC00001249

 MMsINC code: MMs01072051
Type: Neutral
Formula: C16H17N3O2
SMILES:   OC(=O)CCn1c2c(cccc2)c(Cn2ccnc2)c1C
InChI:   InChI=1/C16H17N3O2/c1-12-14(10-18-9-7-17-11-18)13-4-2-3-5-15(13)19(12)8-6-16(20)21/h2-5,7,9,11H,6,8,10H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.331 g/mol  logS: -2.02607  SlogP: 3.20202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886174  Sterimol/B1: 2.20711  Sterimol/B2: 3.11466  Sterimol/B3: 3.67424
  Sterimol/B4: 8.47316  Sterimol/L: 15.0349 
 
 Surface and Volume Properties
  Accessible surface: 507.796  Positive charged surface: 321.518  Negative charged surface: 181.846  Volume: 278.75
  Hydrophobic surface: 360.226  Hydrophilic surface: 147.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01072052
CHEMSTAR-ZINC00001249