MMsINC Database Search


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MMsINC code: MMs00848495

Type: Neutral
Formula: C₁₄H₁₁NO

SMILES:

O=C1c2c(-c3ncccc13)c(cc(c2)C)C

InChI:

InChI=1/C14H11NO/c1-8-6-9(2)12-11(7-8)14(16)10-4-3-5-15-13(10)12/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3323 kcal/mol

Physical Properties
Molecular Weight: 209.248 g/mol	logS: -3.89707	SlogP: 2.90984	Reactive groups: 0

Topological Properties
Globularity: 0.0139606	Sterimol/B1: 2.5122	Sterimol/B2: 2.51576	Sterimol/B3: 4.30132
Sterimol/B4: 5.43775	Sterimol/L: 12.948

Surface and Volume Properties
Accessible surface: 417.281	Positive charged surface: 255.926	Negative charged surface: 156.593	Volume: 208.5
Hydrophobic surface: 359.584	Hydrophilic surface: 57.697

Pharmacophoric Properties
Hydrogen bond donors: 0	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.