MMsINC Database Search


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MMsINC code: MMs00078684

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

o1c2cc(ccc2nc1-c1cc(N)ccc1)C

InChI:

InChI=1/C14H12N2O/c1-9-5-6-12-13(7-9)17-14(16-12)10-3-2-4-11(15)8-10/h2-8H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1116 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -4.89535	SlogP: 3.38542	Reactive groups: 0

Topological Properties
Globularity: 0.00364943	Sterimol/B1: 2.10222	Sterimol/B2: 2.51207	Sterimol/B3: 3.73173
Sterimol/B4: 4.94685	Sterimol/L: 14.9176

Surface and Volume Properties
Accessible surface: 457.273	Positive charged surface: 273.239	Negative charged surface: 184.034	Volume: 221.875
Hydrophobic surface: 358.703	Hydrophilic surface: 98.57

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.