MMsINC Database Search


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MMsINC code: MMs00890670

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O=C1N2C(=Nc3n(C)c(cc13)C(=O)Nc1ccc(cc1)C)C=CC=C2

InChI:

InChI=1/C19H16N4O2/c1-12-6-8-13(9-7-12)20-18(24)15-11-14-17(22(15)2)21-16-5-3-4-10-23(16)19(14)25/h3-11H,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9009 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -4.25801	SlogP: 3.51432	Reactive groups: 0

Topological Properties
Globularity: 0.0117646	Sterimol/B1: 2.52849	Sterimol/B2: 2.93338	Sterimol/B3: 4.29803
Sterimol/B4: 4.29916	Sterimol/L: 19.202

Surface and Volume Properties
Accessible surface: 573.294	Positive charged surface: 319.574	Negative charged surface: 253.72	Volume: 308.875
Hydrophobic surface: 482.121	Hydrophilic surface: 91.173

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.