MMsINC Database Search


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MMsINC code: MMs00504105

Type: Neutral
Formula: C₁₃H₁₀N₂O

SMILES:

Oc1cc2nc([nH]c2cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3242 kcal/mol

Physical Properties
Molecular Weight: 210.236 g/mol	logS: -4.12829	SlogP: 2.9355	Reactive groups: 0

Topological Properties
Globularity: 0.00208205	Sterimol/B1: 2.11467	Sterimol/B2: 2.24684	Sterimol/B3: 3.65025
Sterimol/B4: 4.26617	Sterimol/L: 14.272

Surface and Volume Properties
Accessible surface: 422.219	Positive charged surface: 233.872	Negative charged surface: 188.346	Volume: 204.375
Hydrophobic surface: 336.675	Hydrophilic surface: 85.544

Pharmacophoric Properties
Hydrogen bond donors: 3	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.