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NCID-ZINC01598478

MMsINC code: MMs02252010

Type: Neutral
Formula: C₈H₁₀N₂

SMILES:

n1ccccc1NCC=C

InChI:

InChI=1/C8H10N2/c1-2-6-9-8-5-3-4-7-10-8/h2-5,7H,1,6H2,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.615 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 134.182 g/mol	logS: -0.73069	SlogP: 1.6795	Reactive groups: 0

Topological Properties
Globularity: 0.0348874	Sterimol/B1: 2.2017	Sterimol/B2: 3.1854	Sterimol/B3: 3.5358
Sterimol/B4: 3.611	Sterimol/L: 12.3293

Surface and Volume Properties
Accessible surface: 343.648	Positive charged surface: 222.849	Negative charged surface: 120.798	Volume: 147.875
Hydrophobic surface: 238.471	Hydrophilic surface: 105.177

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02252011
NCID-ZINC01598478