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CHEMSTAR-ZINC04182248

MMsINC code: MMs01111039

Type: Tautomer
Formula: C₁₀H₁₀N₂O

SMILES:

O=C1N(C(=NC1)C)c1ccccc1

InChI:

InChI=1/C10H10N2O/c1-8-11-7-10(13)12(8)9-5-3-2-4-6-9/h2-6H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5689 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 174.203 g/mol	logS: -2.11926	SlogP: 1.4516	Reactive groups: 0

Topological Properties
Globularity: 0.16192	Sterimol/B1: 2.09619	Sterimol/B2: 2.32356	Sterimol/B3: 3.90721
Sterimol/B4: 6.22732	Sterimol/L: 10.8984

Surface and Volume Properties
Accessible surface: 366.97	Positive charged surface: 221.03	Negative charged surface: 145.941	Volume: 172.5
Hydrophobic surface: 298.909	Hydrophilic surface: 68.061

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01111038
CHEMSTAR-ZINC04182248