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NCID-ZINC01691043

MMsINC code: MMs02323197

Type: Tautomer
Formula: C₉H₁₁N

SMILES:

N1(Cc2c(C1)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4014 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 133.194 g/mol	logS: -1.37873	SlogP: 2.1648	Reactive groups: 0

Topological Properties
Globularity: 0.0416068	Sterimol/B1: 2.57051	Sterimol/B2: 2.61667	Sterimol/B3: 3.94757
Sterimol/B4: 3.94774	Sterimol/L: 10.4173

Surface and Volume Properties
Accessible surface: 330.405	Positive charged surface: 239.861	Negative charged surface: 90.5434	Volume: 148.125
Hydrophobic surface: 310.979	Hydrophilic surface: 19.426

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:

MMs02323196
NCID-ZINC01691043