MMsINC Database Search


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MMsINC code: MMs00132960

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O=C(N1c2c(CC1C)cccc2)c1ccncc1

InChI:

InChI=1/C15H14N2O/c1-11-10-13-4-2-3-5-14(13)17(11)15(18)12-6-8-16-9-7-12/h2-9,11H,10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.302 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -2.50182	SlogP: 2.67297	Reactive groups: 0

Topological Properties
Globularity: 0.0395572	Sterimol/B1: 2.37391	Sterimol/B2: 2.50619	Sterimol/B3: 3.63073
Sterimol/B4: 5.93039	Sterimol/L: 13.7094

Surface and Volume Properties
Accessible surface: 436.12	Positive charged surface: 285.411	Negative charged surface: 150.709	Volume: 232.625
Hydrophobic surface: 376.616	Hydrophilic surface: 59.504

Pharmacophoric Properties
Hydrogen bond donors: 0	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.