MMsINC Database Search


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MMsINC code: MMs02286988

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

OC(=O)\C(=N/c1ccccc1)\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H12N2O2/c19-16(20)15(18-11-6-2-1-3-7-11)13-10-17-14-9-5-4-8-12(13)14/h1-10,17H,(H,19,20)/b18-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.814 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -3.89416	SlogP: 3.3733	Reactive groups: 0

Topological Properties
Globularity: 0.0591156	Sterimol/B1: 3.44989	Sterimol/B2: 3.66316	Sterimol/B3: 3.95584
Sterimol/B4: 5.67804	Sterimol/L: 14.5092

Surface and Volume Properties
Accessible surface: 476.042	Positive charged surface: 267.219	Negative charged surface: 203.413	Volume: 251.25
Hydrophobic surface: 357.857	Hydrophilic surface: 118.185

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02286989
NCID-ZINC01646359