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PUBCHEM-ZINC00196981

 MMsINC code: MMs02638393
Type: Neutral
Formula: C13H15N3O
SMILES:   O(C)c1ccccc1C1NCCc2[nH]cnc12
InChI:   InChI=1/C13H15N3O/c1-17-11-5-3-2-4-9(11)12-13-10(6-7-14-12)15-8-16-13/h2-5,8,12,14H,6-7H2,1H3,(H,15,16)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.283 g/mol  logS: -2.03759  SlogP: 1.74887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192271  Sterimol/B1: 2.42774  Sterimol/B2: 2.77039  Sterimol/B3: 4.65889
  Sterimol/B4: 6.68873  Sterimol/L: 11.5076 
 
 Surface and Volume Properties
  Accessible surface: 445.307  Positive charged surface: 365.299  Negative charged surface: 80.0088  Volume: 225.375
  Hydrophobic surface: 387.604  Hydrophilic surface: 57.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs02638394
PUBCHEM-ZINC00196981