MMsINC Database Search


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MMsINC code: MMs03591930

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

OC(=O)C(=O)Cc1ccc(cc1)-c1ccc(N=C(N)N)cc1

InChI:

InChI=1/C16H15N3O3/c17-16(18)19-13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-14(20)15(21)22/h1-8H,9H2,(H,21,22)(H4,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4099 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -4.52354	SlogP: 1.45467	Reactive groups: 0

Topological Properties
Globularity: 0.0415759	Sterimol/B1: 2.64187	Sterimol/B2: 3.01851	Sterimol/B3: 3.83775
Sterimol/B4: 4.72144	Sterimol/L: 18.6182

Surface and Volume Properties
Accessible surface: 543.256	Positive charged surface: 312.789	Negative charged surface: 220.086	Volume: 275.625
Hydrophobic surface: 273.862	Hydrophilic surface: 269.394

Pharmacophoric Properties
Hydrogen bond donors: 4	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.