MMsINC Database Search


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MMsINC code: MMs00078645

Type: Neutral
Formula: C₁₃H₁₀N₂O

SMILES:

o1c2c(nc1-c1cc(N)ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5351 kcal/mol

Physical Properties
Molecular Weight: 210.236 g/mol	logS: -4.42143	SlogP: 3.077	Reactive groups: 0

Topological Properties
Globularity: 4.41513e-07	Sterimol/B1: 2.09944	Sterimol/B2: 2.10067	Sterimol/B3: 3.7606
Sterimol/B4: 4.52724	Sterimol/L: 13.7589

Surface and Volume Properties
Accessible surface: 426.836	Positive charged surface: 248.739	Negative charged surface: 178.096	Volume: 204.625
Hydrophobic surface: 325.675	Hydrophilic surface: 101.161

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.