MMsINC Database Search


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MMsINC code: MMs00056753

Type: Neutral
Formula: C₁₀H₁₀N₂O

SMILES:

O\N=C\Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.941 kcal/mol

Physical Properties
Molecular Weight: 174.203 g/mol	logS: -1.55758	SlogP: 2.17037	Reactive groups: 0

Topological Properties
Globularity: 0.0895702	Sterimol/B1: 2.50643	Sterimol/B2: 3.19359	Sterimol/B3: 3.21025
Sterimol/B4: 5.99324	Sterimol/L: 12.5732

Surface and Volume Properties
Accessible surface: 383.59	Positive charged surface: 228.07	Negative charged surface: 150.801	Volume: 174.125
Hydrophobic surface: 240.318	Hydrophilic surface: 143.272

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules

MMs00056754
APOLLO-ZINC04095963