MMsINC Database Search


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MMsINC code: MMs02319144

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

Oc1c2ncccc2c(cc1\C=N\c1ccccc1)C

InChI:

InChI=1/C17H14N2O/c1-12-10-13(11-19-14-6-3-2-4-7-14)17(20)16-15(12)8-5-9-18-16/h2-11,20H,1H3/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9678 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.01013	SlogP: 3.99942	Reactive groups: 0

Topological Properties
Globularity: 0.0233714	Sterimol/B1: 2.20877	Sterimol/B2: 2.35008	Sterimol/B3: 3.27595
Sterimol/B4: 7.44746	Sterimol/L: 16.1105

Surface and Volume Properties
Accessible surface: 501.851	Positive charged surface: 310.658	Negative charged surface: 185.883	Volume: 261.625
Hydrophobic surface: 435.882	Hydrophilic surface: 65.969

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.