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PUBCHEM-ZINC02037916

MMsINC code: MMs02862274

Type: Neutral
Formula: C₉H₁₁N

SMILES:

NC\C=C\c1ccccc1

InChI:

InChI=1/C9H11N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H,8,10H2/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9885 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 133.194 g/mol	logS: -1.55562	SlogP: 1.6585	Reactive groups: 0

Topological Properties
Globularity: 0.035585	Sterimol/B1: 2.74123	Sterimol/B2: 2.99032	Sterimol/B3: 3.50741
Sterimol/B4: 4.22277	Sterimol/L: 12.0546

Surface and Volume Properties
Accessible surface: 352.681	Positive charged surface: 220.798	Negative charged surface: 131.883	Volume: 150.875
Hydrophobic surface: 264.488	Hydrophilic surface: 88.193

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

MMs02862275
PUBCHEM-ZINC02037916