MMsINC Database Search


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MMsINC code: MMs00062164

Type: Neutral
Formula: C₁₃H₁₀N₂O

SMILES:

Oc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8467 kcal/mol

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

Topological Properties
Globularity: 0.00211372	Sterimol/B1: 2.097	Sterimol/B2: 2.24366	Sterimol/B3: 3.29506
Sterimol/B4: 4.61796	Sterimol/L: 14.312

Surface and Volume Properties
Accessible surface: 428.003	Positive charged surface: 236.793	Negative charged surface: 191.209	Volume: 202.875
Hydrophobic surface: 339.89	Hydrophilic surface: 88.113

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.