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NCID-ZINC01659983

MMsINC code: MMs02297451

Type: Tautomer
Formula: C₉H₁₁N

SMILES:

N(=C\C)/Cc1ccccc1

InChI:

InChI=1/C9H11N/c1-2-10-8-9-6-4-3-5-7-9/h2-7H,8H2,1H3/b10-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.10469e+08 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 133.194 g/mol	logS: -1.49312	SlogP: 2.5437	Reactive groups: 0

Topological Properties
Globularity: 0.0770844	Sterimol/B1: 2.61486	Sterimol/B2: 3.43283	Sterimol/B3: 3.46055
Sterimol/B4: 4.3804	Sterimol/L: 11.0049

Surface and Volume Properties
Accessible surface: 340.949	Positive charged surface: 217.266	Negative charged surface: 123.683	Volume: 152.75
Hydrophobic surface: 293.838	Hydrophilic surface: 47.111

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs02297449
NCID-ZINC01659983