MMsINC Database Search


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MMsINC code: MMs02816173

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

OCc1c2c(cncc2)c(c2c1[nH]c1c2cccc1)C

InChI:

InChI=1/C17H14N2O/c1-10-13-8-18-7-6-11(13)14(9-20)17-16(10)12-4-2-3-5-15(12)19-17/h2-8,19-20H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6537 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.38614	SlogP: 3.93642	Reactive groups: 0

Topological Properties
Globularity: 0.0185207	Sterimol/B1: 2.13197	Sterimol/B2: 2.49353	Sterimol/B3: 2.82444
Sterimol/B4: 8.11868	Sterimol/L: 14.1017

Surface and Volume Properties
Accessible surface: 466.038	Positive charged surface: 283.867	Negative charged surface: 159.704	Volume: 255.75
Hydrophobic surface: 376.063	Hydrophilic surface: 89.975

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.