MMsINC Database Search


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MMsINC code: MMs02432277

Type: Neutral
Formula: C₁₃H₁₀N₂O

SMILES:

Oc1c\2c(-c3c(cccc3)/C/2=N/N)ccc1

InChI:

InChI=1/C13H10N2O/c14-15-13-10-5-2-1-4-8(10)9-6-3-7-11(16)12(9)13/h1-7,16H,14H2/b15-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.556 kcal/mol

Physical Properties
Molecular Weight: 210.236 g/mol	logS: -4.05731	SlogP: 2.0837	Reactive groups: 0

Topological Properties
Globularity: 0.0113628	Sterimol/B1: 2.13069	Sterimol/B2: 2.34419	Sterimol/B3: 4.29374
Sterimol/B4: 5.48609	Sterimol/L: 11.5944

Surface and Volume Properties
Accessible surface: 395.629	Positive charged surface: 225.826	Negative charged surface: 158.861	Volume: 200.625
Hydrophobic surface: 286.821	Hydrophilic surface: 108.808

Pharmacophoric Properties
Hydrogen bond donors: 2	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.