MMsINC Database Search


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MMsINC code: MMs02650735

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

O(C)c1ccccc1C(=O)NNC(=O)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9654 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -2.52856	SlogP: 1.165	Reactive groups: 0

Topological Properties
Globularity: 0.00263856	Sterimol/B1: 2.37231	Sterimol/B2: 2.37777	Sterimol/B3: 2.54541
Sterimol/B4: 7.44346	Sterimol/L: 16.0942

Surface and Volume Properties
Accessible surface: 506.769	Positive charged surface: 319.879	Negative charged surface: 186.89	Volume: 252.5
Hydrophobic surface: 395	Hydrophilic surface: 111.769

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.