MMsINC Database Search


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MMsINC code: MMs02171020

Type: Neutral
Formula: C₁₄H₁₀N₂O

SMILES:

O=C(N)c1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C14H10N2O/c15-14(17)13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)13/h1-8H,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5371 kcal/mol

Physical Properties
Molecular Weight: 222.247 g/mol	logS: -4.07222	SlogP: 2.4869	Reactive groups: 0

Topological Properties
Globularity: 0.0344874	Sterimol/B1: 3.04167	Sterimol/B2: 3.0986	Sterimol/B3: 4.62685
Sterimol/B4: 5.35397	Sterimol/L: 12.0662

Surface and Volume Properties
Accessible surface: 420.045	Positive charged surface: 218.817	Negative charged surface: 191.295	Volume: 213.75
Hydrophobic surface: 302.634	Hydrophilic surface: 117.411

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.