MMsINC Database Search


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MMsINC code: MMs00104792

Type: Neutral
Formula: C₁₅H₁₆N₄O₃

SMILES:

O(C)c1cc(ccc1-c1ccc(cc1)C(=O)NN)C(=O)NN

InChI:

InChI=1/C15H16N4O3/c1-22-13-8-11(15(21)19-17)6-7-12(13)9-2-4-10(5-3-9)14(20)18-16/h2-8H,16-17H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.994 kcal/mol

Physical Properties
Molecular Weight: 300.318 g/mol	logS: -4.32574	SlogP: 0.5692	Reactive groups: 0

Topological Properties
Globularity: 0.0299666	Sterimol/B1: 2.28745	Sterimol/B2: 2.49551	Sterimol/B3: 3.37313
Sterimol/B4: 7.18045	Sterimol/L: 18.2136

Surface and Volume Properties
Accessible surface: 546.31	Positive charged surface: 347.882	Negative charged surface: 193.276	Volume: 277.875
Hydrophobic surface: 287.281	Hydrophilic surface: 259.029

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.