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MMsINC code: MMs01316159

Type: Tautomer
Formula: C₁₉H₁₈N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)Nc1cc(nc2c1cccc2)C)C

InChI:

InChI=1/C19H18N6O3/c1-11-8-14(12-6-4-5-7-13(12)21-11)22-15(26)9-25-10-20-17-16(25)18(27)24(3)19(28)23(17)2/h4-8,10H,9H2,1-3H3,(H,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6309 kcal/mol

Physical Properties
Molecular Weight: 378.392 g/mol	logS: -3.58669	SlogP: 2.28662	Reactive groups: 0

Topological Properties
Globularity: 0.115444	Sterimol/B1: 2.2375	Sterimol/B2: 2.80383	Sterimol/B3: 6.05447
Sterimol/B4: 8.34346	Sterimol/L: 17.0944

Surface and Volume Properties
Accessible surface: 622.107	Positive charged surface: 437.012	Negative charged surface: 180.258	Volume: 343.5
Hydrophobic surface: 491.367	Hydrophilic surface: 130.74

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01316158
ENAMINE-ZINC03226119