MMsINC Database Search


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MMsINC code: MMs00304969

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

O(C)c1ccccc1NC(=O)C(=O)Nc1ncccc1

InChI:

InChI=1/C14H13N3O3/c1-20-11-7-3-2-6-10(11)16-13(18)14(19)17-12-8-4-5-9-15-12/h2-9H,1H3,(H,16,18)(H,15,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9335 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -2.6869	SlogP: 1.6674	Reactive groups: 0

Topological Properties
Globularity: 0.0159335	Sterimol/B1: 2.44577	Sterimol/B2: 2.52155	Sterimol/B3: 3.00102
Sterimol/B4: 7.42796	Sterimol/L: 16.0539

Surface and Volume Properties
Accessible surface: 510.031	Positive charged surface: 339.795	Negative charged surface: 170.236	Volume: 250
Hydrophobic surface: 397.258	Hydrophilic surface: 112.773

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.