MMsINC Database Search


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MMsINC code: MMs03523087

Type: Neutral
Formula: C₁₁H₁₀N₂O

SMILES:

O=C(N)c1nc2c(cccc2)c(c1)C

InChI:

InChI=1/C11H10N2O/c1-7-6-10(11(12)14)13-9-5-3-2-4-8(7)9/h2-6H,1H3,(H2,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1606 kcal/mol

Physical Properties
Molecular Weight: 186.214 g/mol	logS: -2.85238	SlogP: 1.64212	Reactive groups: 0

Topological Properties
Globularity: 0.0108454	Sterimol/B1: 2.10498	Sterimol/B2: 2.21749	Sterimol/B3: 2.51197
Sterimol/B4: 7.409	Sterimol/L: 11.7472

Surface and Volume Properties
Accessible surface: 381.907	Positive charged surface: 220.489	Negative charged surface: 156.107	Volume: 180
Hydrophobic surface: 250.409	Hydrophilic surface: 131.498

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.