MMsINC Database Search


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MMsINC code: MMs01515541

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=N\NC(=O)C(=O)N

InChI:

InChI=1/C16H15N3O3/c17-15(20)16(21)19-18-10-12-6-8-14(9-7-12)22-11-13-4-2-1-3-5-13/h1-10H,11H2,(H2,17,20)(H,19,21)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9369 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -3.86709	SlogP: 1.4674	Reactive groups: 0

Topological Properties
Globularity: 0.0262604	Sterimol/B1: 3.37942	Sterimol/B2: 3.61722	Sterimol/B3: 3.61756
Sterimol/B4: 5.22044	Sterimol/L: 20.4112

Surface and Volume Properties
Accessible surface: 574.385	Positive charged surface: 333.049	Negative charged surface: 241.336	Volume: 280.875
Hydrophobic surface: 367.569	Hydrophilic surface: 206.816

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.