MMsINC Database Search


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MMsINC code: MMs02860491

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O=C1N(N(C(=O)C1C(=O)N)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H13N3O3/c17-14(20)13-15(21)18(11-7-3-1-4-8-11)19(16(13)22)12-9-5-2-6-10-12/h1-10,13H,(H2,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.701 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -3.66722	SlogP: 1.0829	Reactive groups: 0

Topological Properties
Globularity: 0.135168	Sterimol/B1: 2.91044	Sterimol/B2: 2.94149	Sterimol/B3: 3.83743
Sterimol/B4: 8.59581	Sterimol/L: 12.4797

Surface and Volume Properties
Accessible surface: 491.826	Positive charged surface: 274.617	Negative charged surface: 217.209	Volume: 266.75
Hydrophobic surface: 332.904	Hydrophilic surface: 158.922

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02860492
PUBCHEM-ZINC02034161