MMsINC Database Search


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MMsINC code: MMs02658317

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

OC(c1ccncc1)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C14H12N2O/c17-14(10-5-7-15-8-6-10)13-9-11-3-1-2-4-12(11)16-13/h1-9,14,16-17H/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5327 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -2.10848	SlogP: 2.7401	Reactive groups: 0

Topological Properties
Globularity: 0.130398	Sterimol/B1: 2.84654	Sterimol/B2: 3.25732	Sterimol/B3: 4.64009
Sterimol/B4: 4.83082	Sterimol/L: 12.6591

Surface and Volume Properties
Accessible surface: 444.071	Positive charged surface: 269.872	Negative charged surface: 168.355	Volume: 220.25
Hydrophobic surface: 367.536	Hydrophilic surface: 76.535

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.