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NCID-ZINC01678582

MMsINC code: MMs02313313

Type: Tautomer
Formula: C₁₁H₁₅N

SMILES:

NC(Cc1ccccc1)CC=C

InChI:

InChI=1/C11H15N/c1-2-6-11(12)9-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9,12H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8632 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 161.248 g/mol	logS: -1.80287	SlogP: 2.13247	Reactive groups: 0

Topological Properties
Globularity: 0.0902916	Sterimol/B1: 2.34237	Sterimol/B2: 3.4054	Sterimol/B3: 3.86859
Sterimol/B4: 4.01856	Sterimol/L: 13.0823

Surface and Volume Properties
Accessible surface: 394.161	Positive charged surface: 243.508	Negative charged surface: 150.652	Volume: 188.625
Hydrophobic surface: 307.685	Hydrophilic surface: 86.476

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

MMs02313312
NCID-ZINC01678582