MMsINC Database Search


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MMsINC code: MMs00529286

Type: Neutral
Formula: C₁₄H₁₁N₃O₂

SMILES:

O=C1NC(=O)NC1(c1ccccc1)c1ncccc1

InChI:

InChI=1/C14H11N3O2/c18-12-14(17-13(19)16-12,10-6-2-1-3-7-10)11-8-4-5-9-15-11/h1-9H,(H2,16,17,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0356 kcal/mol

Physical Properties
Molecular Weight: 253.261 g/mol	logS: -2.57106	SlogP: 1.4761	Reactive groups: 0

Topological Properties
Globularity: 0.210216	Sterimol/B1: 3.37111	Sterimol/B2: 3.88975	Sterimol/B3: 4.34181
Sterimol/B4: 6.88937	Sterimol/L: 12.2291

Surface and Volume Properties
Accessible surface: 443.152	Positive charged surface: 251.732	Negative charged surface: 191.419	Volume: 231.625
Hydrophobic surface: 311.749	Hydrophilic surface: 131.403

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.