MMsINC Database Search


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MMsINC code: MMs01079664

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

OC(CNC)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C11H14N2O/c1-12-7-11(14)9-6-13-10-5-3-2-4-8(9)10/h2-6,11-14H,7H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2829 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -1.21274	SlogP: 1.5162	Reactive groups: 0

Topological Properties
Globularity: 0.0780224	Sterimol/B1: 2.23239	Sterimol/B2: 3.62916	Sterimol/B3: 3.99954
Sterimol/B4: 5.39575	Sterimol/L: 12.8145

Surface and Volume Properties
Accessible surface: 409.422	Positive charged surface: 275.276	Negative charged surface: 129.053	Volume: 194.625
Hydrophobic surface: 298.471	Hydrophilic surface: 110.951

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01079665
CHEMSTAR-ZINC02008723