MMsINC Database Search


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MMsINC code: MMs03653630

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

o1nc(cc1-c1ccc(cc1)C)C(=O)Nc1nc2c(n1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3338 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -5.93869	SlogP: 4.14822	Reactive groups: 0

Topological Properties
Globularity: 0.00258919	Sterimol/B1: 2.51038	Sterimol/B2: 2.5126	Sterimol/B3: 4.16426
Sterimol/B4: 5.00122	Sterimol/L: 20.5713

Surface and Volume Properties
Accessible surface: 601.773	Positive charged surface: 347.477	Negative charged surface: 254.296	Volume: 315.75
Hydrophobic surface: 499.835	Hydrophilic surface: 101.938

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.