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MMsINC code: MMs01528349

Type: Tautomer
Formula: C₂₁H₂₀N₆O₃

SMILES:

O=C1N(CC(=O)NN)C(=O)N(c2ncn(c12)Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H20N6O3/c22-24-17(28)13-27-20(29)18-19(23-14-25(18)11-15-7-3-1-4-8-15)26(21(27)30)12-16-9-5-2-6-10-16/h1-10,14H,11-13,22H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4605 kcal/mol

Physical Properties
Molecular Weight: 404.43 g/mol	logS: -4.48262	SlogP: 2.0365	Reactive groups: 0

Topological Properties
Globularity: 0.228438	Sterimol/B1: 2.40298	Sterimol/B2: 6.47595	Sterimol/B3: 6.54149
Sterimol/B4: 7.93287	Sterimol/L: 13.8527

Surface and Volume Properties
Accessible surface: 654.023	Positive charged surface: 412.277	Negative charged surface: 241.745	Volume: 370.375
Hydrophobic surface: 454.647	Hydrophilic surface: 199.376

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs01528348
ENAMINE-ZINC03887038