MMsINC Database Search


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MMsINC code: MMs00700624

Type: Neutral
Formula: C₁₁H₁₀N₂O₃

SMILES:

Oc1ccccc1N\C=C/1\C(=O)CNC\1=O

InChI:

InChI=1/C11H10N2O3/c14-9-4-2-1-3-8(9)12-5-7-10(15)6-13-11(7)16/h1-5,12,14H,6H2,(H,13,16)/b7-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0458 kcal/mol

Physical Properties
Molecular Weight: 218.212 g/mol	logS: -1.75431	SlogP: 0.3869	Reactive groups: 1

Topological Properties
Globularity: 0.00823371	Sterimol/B1: 2.36099	Sterimol/B2: 2.3943	Sterimol/B3: 2.64017
Sterimol/B4: 5.72354	Sterimol/L: 13.2818

Surface and Volume Properties
Accessible surface: 415.33	Positive charged surface: 243.95	Negative charged surface: 171.38	Volume: 197
Hydrophobic surface: 231.816	Hydrophilic surface: 183.514

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00700625
CHEMBRIDGE-ZINC02026641