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MMsINC code: MMs02642979

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O(C)c1ccccc1NC(C(=O)N\N=C\c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C19H20N4O2/c1-13(22-17-9-5-6-10-18(17)25-2)19(24)23-21-12-14-11-20-16-8-4-3-7-15(14)16/h3-13,20,22H,1-2H3,(H,23,24)/b21-12+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.771 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -4.02854	SlogP: 3.1272	Reactive groups: 0

Topological Properties
Globularity: 0.0230349	Sterimol/B1: 2.36483	Sterimol/B2: 2.50657	Sterimol/B3: 4.65347
Sterimol/B4: 7.47949	Sterimol/L: 18.5429

Surface and Volume Properties
Accessible surface: 625.288	Positive charged surface: 394.597	Negative charged surface: 224.801	Volume: 330.625
Hydrophobic surface: 473.939	Hydrophilic surface: 151.349

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.