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MMsINC code: MMs01677044

Type: Tautomer
Formula: C₂₀H₁₉N₅O₃

SMILES:

O=C1NC(=Nc2c1cccc2)CN(CC(=O)N1CC(=O)Nc2c1cccc2)C

InChI:

InChI=1/C20H19N5O3/c1-24(10-17-21-14-7-3-2-6-13(14)20(28)23-17)12-19(27)25-11-18(26)22-15-8-4-5-9-16(15)25/h2-9H,10-12H2,1H3,(H,22,26)(H,21,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.505 kcal/mol

Physical Properties
Molecular Weight: 377.404 g/mol	logS: -4.33071	SlogP: 1.3771	Reactive groups: 0

Topological Properties
Globularity: 0.0268438	Sterimol/B1: 2.21646	Sterimol/B2: 4.48852	Sterimol/B3: 4.61259
Sterimol/B4: 5.62715	Sterimol/L: 17.9432

Surface and Volume Properties
Accessible surface: 618.986	Positive charged surface: 393.947	Negative charged surface: 225.039	Volume: 343.5
Hydrophobic surface: 438.791	Hydrophilic surface: 180.195

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:

MMs01677043
ENAMINE-ZINC06581918