MMsINC Database Search


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MMsINC code: MMs02357359

Type: Neutral
Formula: C₁₄H₁₁N₃O₃

SMILES:

O=C1NC(=O)N(C=C1)CC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H11N3O3/c18-12(8-17-6-5-13(19)16-14(17)20)10-7-15-11-4-2-1-3-9(10)11/h1-7,15H,8H2,(H,16,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9886 kcal/mol

Physical Properties
Molecular Weight: 269.26 g/mol	logS: -2.69621	SlogP: 1.4161	Reactive groups: 0

Topological Properties
Globularity: 0.0647994	Sterimol/B1: 2.54924	Sterimol/B2: 3.62067	Sterimol/B3: 3.94593
Sterimol/B4: 6.35047	Sterimol/L: 15.2416

Surface and Volume Properties
Accessible surface: 471.648	Positive charged surface: 243.172	Negative charged surface: 222.633	Volume: 240.5
Hydrophobic surface: 280.352	Hydrophilic surface: 191.296

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.