MMsINC Database Search


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MMsINC code: MMs00161317

Type: Neutral
Formula: C₁₉H₁₇N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)Nc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C19H17N5O3/c1-22-17-16(18(26)23(2)19(22)27)24(11-20-17)10-15(25)21-14-9-5-7-12-6-3-4-8-13(12)14/h3-9,11H,10H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8566 kcal/mol

Physical Properties
Molecular Weight: 363.377 g/mol	logS: -4.56264	SlogP: 2.5832	Reactive groups: 0

Topological Properties
Globularity: 0.109199	Sterimol/B1: 3.51392	Sterimol/B2: 3.82845	Sterimol/B3: 4.94754
Sterimol/B4: 6.16888	Sterimol/L: 16.8708

Surface and Volume Properties
Accessible surface: 605.058	Positive charged surface: 406.66	Negative charged surface: 187.118	Volume: 330.25
Hydrophobic surface: 489.214	Hydrophilic surface: 115.844

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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Ions/Tautomers related molecules: no related molecules available.