MMsINC Database Search


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MMsINC code: MMs02006231

Type: Neutral
Formula: C₁₃H₁₀N₂O

SMILES:

OC1C=C=CC=C1c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-3,5-8,12,16H,(H,14,15)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9869 kcal/mol

Physical Properties
Molecular Weight: 210.236 g/mol	logS: -2.46444	SlogP: 2.0321	Reactive groups: 0

Topological Properties
Globularity: 0.0227844	Sterimol/B1: 2.64834	Sterimol/B2: 3.09046	Sterimol/B3: 3.50998
Sterimol/B4: 4.54683	Sterimol/L: 13.0273

Surface and Volume Properties
Accessible surface: 423.909	Positive charged surface: 223.363	Negative charged surface: 200.546	Volume: 202.625
Hydrophobic surface: 327.862	Hydrophilic surface: 96.047

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.