MMsINC Database Search


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MMsINC code: MMs02865519

Type: Neutral
Formula: C₁₀H₈N₂O

SMILES:

O=C(N)c1nc2c(cc1)cccc2

InChI:

InChI=1/C10H8N2O/c11-10(13)9-6-5-7-3-1-2-4-8(7)12-9/h1-6H,(H2,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.821 kcal/mol

Physical Properties
Molecular Weight: 172.187 g/mol	logS: -2.37846	SlogP: 1.3337	Reactive groups: 0

Topological Properties
Globularity: 9.42278e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09858	Sterimol/B3: 4.01482
Sterimol/B4: 4.48186	Sterimol/L: 11.6339

Surface and Volume Properties
Accessible surface: 357.42	Positive charged surface: 195.239	Negative charged surface: 156.646	Volume: 164.875
Hydrophobic surface: 230.377	Hydrophilic surface: 127.043

Pharmacophoric Properties
Hydrogen bond donors: 1	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.