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NCID-ZINC05121185

MMsINC code: MMs02443402

Type: Tautomer
Formula: C₉H₁₁N

SMILES:

N=C(C)c1ccc(cc1)C

InChI:

InChI=1/C9H11N/c1-7-3-5-9(6-4-7)8(2)10/h3-6,10H,1-2H3/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0595 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 133.194 g/mol	logS: -2.37183	SlogP: 2.38279	Reactive groups: 1

Topological Properties
Globularity: 0.0236775	Sterimol/B1: 1.4602	Sterimol/B2: 2.37827	Sterimol/B3: 2.51154
Sterimol/B4: 6.04496	Sterimol/L: 11.1092

Surface and Volume Properties
Accessible surface: 332.956	Positive charged surface: 192.895	Negative charged surface: 140.062	Volume: 151.375
Hydrophobic surface: 282.488	Hydrophilic surface: 50.468

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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Parent related molecule:

MMs02443401
NCID-ZINC05121185