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MMsINC code: MMs01592872

Type: Tautomer
Formula: C₂₁H₁₉N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc3n(c12)C=C(N3CCO)c1cc2c(cc1)cccc2)C

InChI:

InChI=1/C21H19N5O3/c1-23-18-17(19(28)24(2)21(23)29)26-12-16(25(9-10-27)20(26)22-18)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11-12,27H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1395 kcal/mol

Physical Properties
Molecular Weight: 389.415 g/mol	logS: -5.14768	SlogP: 2.446	Reactive groups: 0

Topological Properties
Globularity: 0.0541749	Sterimol/B1: 3.65132	Sterimol/B2: 3.73606	Sterimol/B3: 4.12765
Sterimol/B4: 7.13351	Sterimol/L: 18.0364

Surface and Volume Properties
Accessible surface: 634.69	Positive charged surface: 436.177	Negative charged surface: 188.522	Volume: 354.875
Hydrophobic surface: 479.17	Hydrophilic surface: 155.52

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01592871
ENAMINE-ZINC05151353