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MMsINC code: MMs01731408

Type: Tautomer
Formula: C₁₉H₂₀N₄O₂

SMILES:

O(CC)c1ccc(cc1)\C=N/NC(=O)CCn1c2c(nc1)cccc2

InChI:

InChI=1/C19H20N4O2/c1-2-25-16-9-7-15(8-10-16)13-21-22-19(24)11-12-23-14-20-17-5-3-4-6-18(17)23/h3-10,13-14H,2,11-12H2,1H3,(H,22,24)/b21-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.642 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -4.13781	SlogP: 3.2418	Reactive groups: 0

Topological Properties
Globularity: 0.0667456	Sterimol/B1: 2.2891	Sterimol/B2: 4.51985	Sterimol/B3: 4.64906
Sterimol/B4: 8.56065	Sterimol/L: 18.041

Surface and Volume Properties
Accessible surface: 634.849	Positive charged surface: 407.34	Negative charged surface: 227.509	Volume: 330.75
Hydrophobic surface: 492.283	Hydrophilic surface: 142.566

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:

MMs01731407
IBS-ZINC00181287