MMsINC Database Search


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MMsINC code: MMs02215096

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O=C(N)Cc1c2cc(ccc2[nH]c1)C

InChI:

InChI=1/C11H12N2O/c1-7-2-3-10-9(4-7)8(6-13-10)5-11(12)14/h2-4,6,13H,5H2,1H3,(H2,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8997 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -2.46229	SlogP: 1.50409	Reactive groups: 0

Topological Properties
Globularity: 0.0669044	Sterimol/B1: 2.1598	Sterimol/B2: 2.7481	Sterimol/B3: 3.4779
Sterimol/B4: 6.98704	Sterimol/L: 11.3542

Surface and Volume Properties
Accessible surface: 401.936	Positive charged surface: 254.594	Negative charged surface: 143.679	Volume: 188.25
Hydrophobic surface: 252.075	Hydrophilic surface: 149.861

Pharmacophoric Properties
Hydrogen bond donors: 2	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.