MMsINC Database Search


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MMsINC code: MMs01728546

Type: Neutral
Formula: C₁₁H₁₀N₂O

SMILES:

O=C(N)c1cc2c(nc1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2354 kcal/mol

Physical Properties
Molecular Weight: 186.214 g/mol	logS: -2.53893	SlogP: 1.64212	Reactive groups: 0

Topological Properties
Globularity: 0.0099264	Sterimol/B1: 2.10937	Sterimol/B2: 2.43759	Sterimol/B3: 2.50392
Sterimol/B4: 6.11675	Sterimol/L: 11.4631

Surface and Volume Properties
Accessible surface: 373.121	Positive charged surface: 221.447	Negative charged surface: 146.113	Volume: 179.625
Hydrophobic surface: 264.589	Hydrophilic surface: 108.532

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.