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IFLAB-ZINC02456047

 MMsINC code: MMs01989436
Type: Neutral
Formula: C14H17N3O
SMILES:   O(CC)c1ccc(cc1)C1NCCc2nc[nH]c12
InChI:   InChI=1/C14H17N3O/c1-2-18-11-5-3-10(4-6-11)13-14-12(7-8-15-13)16-9-17-14/h3-6,9,13,15H,2,7-8H2,1H3,(H,16,17)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.31 g/mol  logS: -2.3648  SlogP: 2.13897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11107  Sterimol/B1: 2.81303  Sterimol/B2: 4.13901  Sterimol/B3: 4.69461
  Sterimol/B4: 5.22362  Sterimol/L: 14.6182 
 
 Surface and Volume Properties
  Accessible surface: 480.666  Positive charged surface: 374.398  Negative charged surface: 106.268  Volume: 243.125
  Hydrophobic surface: 391.685  Hydrophilic surface: 88.981
 
 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


MMs01989437
IFLAB-ZINC02456047