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MMsINC code: MMs01248821

Type: Tautomer
Formula: C₂₁H₁₇N₅O₃

SMILES:

OC(=O)c1ccc(-n2c3nc4c(nc3c(C(=O)NCC=C)c2N)cccc4)cc1

InChI:

InChI=1/C21H17N5O3/c1-2-11-23-20(27)16-17-19(25-15-6-4-3-5-14(15)24-17)26(18(16)22)13-9-7-12(8-10-13)21(28)29/h2-10H,1,11,22H2,(H,23,27)(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.445 kcal/mol

Physical Properties
Molecular Weight: 387.399 g/mol	logS: -5.01417	SlogP: 2.7699	Reactive groups: 0

Topological Properties
Globularity: 0.059757	Sterimol/B1: 2.447	Sterimol/B2: 2.60263	Sterimol/B3: 5.04283
Sterimol/B4: 10.1323	Sterimol/L: 18.1944

Surface and Volume Properties
Accessible surface: 666.935	Positive charged surface: 381.604	Negative charged surface: 285.331	Volume: 354.25
Hydrophobic surface: 383.381	Hydrophilic surface: 283.554

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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Parent related molecule:

MMs01248820
ENAMINE-ZINC02237650