MMsINC Database Search


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MMsINC code: MMs02626689

Type: Neutral
Formula: C₁₃H₁₀N₂O

SMILES:

Oc1cc2ncn(c2cc1)-c1ccccc1

InChI:

InChI=1/C13H10N2O/c16-11-6-7-13-12(8-11)14-9-15(13)10-4-2-1-3-5-10/h1-9,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1434 kcal/mol

Physical Properties
Molecular Weight: 210.236 g/mol	logS: -3.1605	SlogP: 2.7311	Reactive groups: 0

Topological Properties
Globularity: 0.0484029	Sterimol/B1: 2.73509	Sterimol/B2: 2.93035	Sterimol/B3: 3.08819
Sterimol/B4: 5.2063	Sterimol/L: 13.2304

Surface and Volume Properties
Accessible surface: 412.906	Positive charged surface: 233.746	Negative charged surface: 179.16	Volume: 204.25
Hydrophobic surface: 333.371	Hydrophilic surface: 79.535

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.