MMsINC Database Search


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MMsINC code: MMs02819796

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

Oc1cc2c3c([nH]c2cc1)c(c1c(cncc1)c3C)C

InChI:

InChI=1/C17H14N2O/c1-9-14-8-18-6-5-12(14)10(2)17-16(9)13-7-11(20)3-4-15(13)19-17/h3-8,19-20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0349 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.41364	SlogP: 4.19174	Reactive groups: 0

Topological Properties
Globularity: 0.0118447	Sterimol/B1: 2.14701	Sterimol/B2: 2.4225	Sterimol/B3: 2.50661
Sterimol/B4: 7.56023	Sterimol/L: 14.1196

Surface and Volume Properties
Accessible surface: 464.351	Positive charged surface: 278.34	Negative charged surface: 162.92	Volume: 254.625
Hydrophobic surface: 381.967	Hydrophilic surface: 82.384

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.