MMsINC Database Search


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MMsINC code: MMs03242082

Type: Neutral
Formula: C₁₄H₁₀N₂O

SMILES:

o1cnc(c1-c1ncccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.489 kcal/mol

Physical Properties
Molecular Weight: 222.247 g/mol	logS: -3.70043	SlogP: 3.4036	Reactive groups: 0

Topological Properties
Globularity: 0.0608268	Sterimol/B1: 2.84987	Sterimol/B2: 2.87975	Sterimol/B3: 2.90346
Sterimol/B4: 7.74143	Sterimol/L: 12.2485

Surface and Volume Properties
Accessible surface: 427.97	Positive charged surface: 273.418	Negative charged surface: 154.551	Volume: 217
Hydrophobic surface: 358.474	Hydrophilic surface: 69.496

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.