MMsINC Database Search


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MMsINC code: MMs01189485

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

o1c2c(nc1Cc1cc(N)ccc1)c(ccc2)C

InChI:

InChI=1/C15H14N2O/c1-10-4-2-7-13-15(10)17-14(18-13)9-11-5-3-6-12(16)8-11/h2-8H,9,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9306 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -3.53099	SlogP: 3.30919	Reactive groups: 0

Topological Properties
Globularity: 0.106795	Sterimol/B1: 2.0079	Sterimol/B2: 3.44871	Sterimol/B3: 3.91341
Sterimol/B4: 6.77967	Sterimol/L: 13.0301

Surface and Volume Properties
Accessible surface: 478.075	Positive charged surface: 308.894	Negative charged surface: 169.18	Volume: 239.875
Hydrophobic surface: 388.38	Hydrophilic surface: 89.695

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.