MMsINC Database Search


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MMsINC code: MMs03204827

Type: Neutral
Formula: C₁₄H₁₀N₂O

SMILES:

Oc1nc2cc(ccc2cc1)-c1cccnc1

InChI:

InChI=1/C14H10N2O/c17-14-6-5-10-3-4-11(8-13(10)16-14)12-2-1-7-15-9-12/h1-9H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8795 kcal/mol

Physical Properties
Molecular Weight: 222.247 g/mol	logS: -3.09097	SlogP: 3.0024	Reactive groups: 0

Topological Properties
Globularity: 0.00203565	Sterimol/B1: 2.097	Sterimol/B2: 2.26938	Sterimol/B3: 3.98351
Sterimol/B4: 4.30742	Sterimol/L: 14.0916

Surface and Volume Properties
Accessible surface: 427.205	Positive charged surface: 241.796	Negative charged surface: 168.802	Volume: 213.25
Hydrophobic surface: 325.177	Hydrophilic surface: 102.028

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.