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ASINEX-ZINC04237703

MMsINC code: MMs00321092

Type: Tautomer
Formula: C₁₁H₁₂N₂

SMILES:

n1c2c(ccc1)c(ccc2)CNC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.428 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: 0.0581683	Sterimol/B1: 2.42614	Sterimol/B2: 3.19456	Sterimol/B3: 4.27723
Sterimol/B4: 5.76474	Sterimol/L: 10.9572

Surface and Volume Properties
Accessible surface: 381.912	Positive charged surface: 275.09	Negative charged surface: 101.981	Volume: 183.375
Hydrophobic surface: 333.181	Hydrophilic surface: 48.731

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

search links for this molecule:

Parent related molecule:

MMs00321091
ASINEX-ZINC04237703