MMsINC Database Search


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MMsINC code: MMs02006223

Type: Neutral
Formula: C₁₃H₁₀N₂O

SMILES:

OC=1CC(=CC=C=1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C13H10N2O/c16-10-5-3-4-9(8-10)13-14-11-6-1-2-7-12(11)15-13/h1-4,6-7,16H,8H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3544 kcal/mol

Physical Properties
Molecular Weight: 210.236 g/mol	logS: -2.22298	SlogP: 2.947	Reactive groups: 0

Topological Properties
Globularity: 0.0143695	Sterimol/B1: 2.28163	Sterimol/B2: 3.06506	Sterimol/B3: 3.61342
Sterimol/B4: 4.52104	Sterimol/L: 13.5446

Surface and Volume Properties
Accessible surface: 425.539	Positive charged surface: 238.299	Negative charged surface: 187.24	Volume: 202.875
Hydrophobic surface: 340.328	Hydrophilic surface: 85.211

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.