MMsINC Database Search


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MMsINC code: MMs03081899

Type: Neutral
Formula: C₁₁H₁₀N₂O₂

SMILES:

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

InChI:

InChI=1/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3108 kcal/mol

Physical Properties
Molecular Weight: 202.213 g/mol	logS: -2.23776	SlogP: 1.81474	Reactive groups: 1

Topological Properties
Globularity: 0.0962766	Sterimol/B1: 2.54535	Sterimol/B2: 2.97366	Sterimol/B3: 3.65531
Sterimol/B4: 6.41252	Sterimol/L: 12.597

Surface and Volume Properties
Accessible surface: 404.457	Positive charged surface: 235.489	Negative charged surface: 165.92	Volume: 190.75
Hydrophobic surface: 218.67	Hydrophilic surface: 185.787

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs03081900
PUBCHEM-ZINC03873393