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COMGENEX-ZINC06670887

MMsINC code: MMs01177843

Type: Tautomer
Formula: C₁₁H₁₂N₂

SMILES:

n1c2c(cccc2)c(cc1)CNC

InChI:

InChI=1/C11H12N2/c1-12-8-9-6-7-13-11-5-3-2-4-10(9)11/h2-7,12H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4482 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 172.231 g/mol	logS: -1.71392	SlogP: 2.2206	Reactive groups: 0

Topological Properties
Globularity: 0.0551944	Sterimol/B1: 2.42329	Sterimol/B2: 3.20036	Sterimol/B3: 3.72901
Sterimol/B4: 6.22654	Sterimol/L: 11.3755

Surface and Volume Properties
Accessible surface: 383.323	Positive charged surface: 274.175	Negative charged surface: 104.147	Volume: 181.375
Hydrophobic surface: 334.338	Hydrophilic surface: 48.985

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs01177842
COMGENEX-ZINC06670887