MMsINC Database Search


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MMsINC code: MMs02204393

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

O=C1N(CCO)C(=O)c2c3c1ccc(NC)c3ccc2

InChI:

InChI=1/C15H14N2O3/c1-16-12-6-5-11-13-9(12)3-2-4-10(13)14(19)17(7-8-18)15(11)20/h2-6,16,18H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8147 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -3.40653	SlogP: 1.4698	Reactive groups: 0

Topological Properties
Globularity: 0.0445709	Sterimol/B1: 3.01007	Sterimol/B2: 3.14506	Sterimol/B3: 3.22295
Sterimol/B4: 6.83985	Sterimol/L: 14.4745

Surface and Volume Properties
Accessible surface: 466.533	Positive charged surface: 318.031	Negative charged surface: 137.431	Volume: 250.125
Hydrophobic surface: 352.658	Hydrophilic surface: 113.875

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.