MMsINC Database Search


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MMsINC code: MMs02311642

Type: Neutral
Formula: C₁₃H₈N₂O

SMILES:

O=C=Nc1cc2c3c([nH]c2cc1)cccc3

InChI:

InChI=1/C13H8N2O/c16-8-14-9-5-6-13-11(7-9)10-3-1-2-4-12(10)15-13/h1-7,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8498 kcal/mol

Physical Properties
Molecular Weight: 208.22 g/mol	logS: -3.45177	SlogP: 3.2884	Reactive groups: 1

Topological Properties
Globularity: 7.36606e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09918	Sterimol/B3: 2.66564
Sterimol/B4: 5.49844	Sterimol/L: 14.2183

Surface and Volume Properties
Accessible surface: 410.459	Positive charged surface: 201.25	Negative charged surface: 198.353	Volume: 199.375
Hydrophobic surface: 292.468	Hydrophilic surface: 117.991

Pharmacophoric Properties
Hydrogen bond donors: 1	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.