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MMsINC code: MMs01930354

Type: Tautomer
Formula: C₁₉H₂₁N₇

SMILES:

n1cnc2n(c(C)c(c2c1NCCCn1ccnc1)C)-c1cccnc1

InChI:

InChI=1/C19H21N7/c1-14-15(2)26(16-5-3-6-20-11-16)19-17(14)18(23-12-24-19)22-7-4-9-25-10-8-21-13-25/h3,5-6,8,10-13H,4,7,9H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6603 kcal/mol

Physical Properties
Molecular Weight: 347.426 g/mol	logS: -3.35035	SlogP: 3.39744	Reactive groups: 0

Topological Properties
Globularity: 0.034321	Sterimol/B1: 2.58356	Sterimol/B2: 3.4835	Sterimol/B3: 3.70397
Sterimol/B4: 7.761	Sterimol/L: 20.0205

Surface and Volume Properties
Accessible surface: 629.698	Positive charged surface: 477.441	Negative charged surface: 146.452	Volume: 345.25
Hydrophobic surface: 509.87	Hydrophilic surface: 119.828

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

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Parent related molecule:

MMs01930353
IBS-ZINC05207180