MMsINC Database Search


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MMsINC code: MMs00762225

Type: Neutral
Formula: C₁₉H₁₄N₄O₂

SMILES:

o1c2cccnc2nc1-c1cc(C)c(NC(=O)c2cccnc2)cc1

InChI:

InChI=1/C19H14N4O2/c1-12-10-13(19-23-17-16(25-19)5-3-9-21-17)6-7-15(12)22-18(24)14-4-2-8-20-11-14/h2-11H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7741 kcal/mol

Physical Properties
Molecular Weight: 330.347 g/mol	logS: -6.02435	SlogP: 3.84552	Reactive groups: 0

Topological Properties
Globularity: 0.00577733	Sterimol/B1: 2.12186	Sterimol/B2: 2.29462	Sterimol/B3: 2.7164
Sterimol/B4: 7.01988	Sterimol/L: 19.9591

Surface and Volume Properties
Accessible surface: 576.498	Positive charged surface: 366.44	Negative charged surface: 210.058	Volume: 309.5
Hydrophobic surface: 471.117	Hydrophilic surface: 105.381

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

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Ions/Tautomers related molecules: no related molecules available.