MMsINC Database Search


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MMsINC code: MMs02186565

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O\N=C\1/CC(Cc2c/1cncc2)c1ccccc1

InChI:

InChI=1/C15H14N2O/c18-17-15-9-13(11-4-2-1-3-5-11)8-12-6-7-16-10-14(12)15/h1-7,10,13,18H,8-9H2/b17-15-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2091 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -2.33004	SlogP: 2.98987	Reactive groups: 0

Topological Properties
Globularity: 0.101396	Sterimol/B1: 3.53343	Sterimol/B2: 3.82622	Sterimol/B3: 4.5012
Sterimol/B4: 5.04127	Sterimol/L: 13.549

Surface and Volume Properties
Accessible surface: 452.904	Positive charged surface: 296.363	Negative charged surface: 156.541	Volume: 236.375
Hydrophobic surface: 364.653	Hydrophilic surface: 88.251

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.