MMsINC Database Search


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MMsINC code: MMs02721015

Type: Neutral
Formula: C₁₉H₂₀N₄O₃

SMILES:

O(C)c1ccc(OC)cc1\C=N\NC(=O)c1n2C=C(C=Cc2nc1C)C

InChI:

InChI=1/C19H20N4O3/c1-12-5-8-17-21-13(2)18(23(17)11-12)19(24)22-20-10-14-9-15(25-3)6-7-16(14)26-4/h5-11H,1-4H3,(H,22,24)/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.646 kcal/mol

Physical Properties
Molecular Weight: 352.394 g/mol	logS: -3.35301	SlogP: 2.86022	Reactive groups: 0

Topological Properties
Globularity: 0.0961005	Sterimol/B1: 2.01822	Sterimol/B2: 4.07097	Sterimol/B3: 4.73261
Sterimol/B4: 9.15754	Sterimol/L: 18.2471

Surface and Volume Properties
Accessible surface: 645.275	Positive charged surface: 447.538	Negative charged surface: 197.737	Volume: 339.25
Hydrophobic surface: 552.055	Hydrophilic surface: 93.22

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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Ions/Tautomers related molecules: no related molecules available.