MMsINC Database Search


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MMsINC code: MMs02630690

Type: Neutral
Formula: C₁₄H₁₀N₂O

SMILES:

o1c(cnc1-c1ccncc1)-c1ccccc1

InChI:

InChI=1/C14H10N2O/c1-2-4-11(5-3-1)13-10-16-14(17-13)12-6-8-15-9-7-12/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1693 kcal/mol

Physical Properties
Molecular Weight: 222.247 g/mol	logS: -4.02211	SlogP: 3.4036	Reactive groups: 0

Topological Properties
Globularity: 4.45535e-07	Sterimol/B1: 2.10009	Sterimol/B2: 2.10071	Sterimol/B3: 3.51895
Sterimol/B4: 4.9107	Sterimol/L: 14.8198

Surface and Volume Properties
Accessible surface: 442.176	Positive charged surface: 284.429	Negative charged surface: 157.747	Volume: 220.125
Hydrophobic surface: 400.193	Hydrophilic surface: 41.983

Pharmacophoric Properties
Hydrogen bond donors: 0	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.