MMsINC Database Search


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MMsINC code: MMs00083089

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

o1c2c(nc1-c1cc(N)ccc1)cc(cc2)CC

InChI:

InChI=1/C15H14N2O/c1-2-10-6-7-14-13(8-10)17-15(18-14)11-4-3-5-12(16)9-11/h3-9H,2,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0611 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -5.41057	SlogP: 3.63937	Reactive groups: 0

Topological Properties
Globularity: 0.0172223	Sterimol/B1: 2.05237	Sterimol/B2: 3.45274	Sterimol/B3: 3.79881
Sterimol/B4: 5.10469	Sterimol/L: 15.8936

Surface and Volume Properties
Accessible surface: 479.803	Positive charged surface: 302.795	Negative charged surface: 177.008	Volume: 238
Hydrophobic surface: 356.476	Hydrophilic surface: 123.327

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.