MMsINC Database Search


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MMsINC code: MMs03233816

Type: Neutral
Formula: C₁₀H₁₀N₂O

SMILES:

O\N=C(/C)\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C10H10N2O/c1-7(12-13)9-6-11-10-5-3-2-4-8(9)10/h2-6,11,13H,1H3/b12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.206 kcal/mol

Physical Properties
Molecular Weight: 174.203 g/mol	logS: -1.80227	SlogP: 2.3661	Reactive groups: 0

Topological Properties
Globularity: 0.155334	Sterimol/B1: 2.4543	Sterimol/B2: 2.59237	Sterimol/B3: 4.72931
Sterimol/B4: 5.65263	Sterimol/L: 10.8093

Surface and Volume Properties
Accessible surface: 376.387	Positive charged surface: 216.028	Negative charged surface: 156.075	Volume: 173.25
Hydrophobic surface: 256.951	Hydrophilic surface: 119.436

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.