MMsINC Database Search


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MMsINC code: MMs02070247

Type: Neutral
Formula: C₁₉H₁₆N₆O₂

SMILES:

O=C1Nc2c(nc(nc2C(=O)N)-c2cccnc2)N1c1cc(C)c(cc1)C

InChI:

InChI=1/C19H16N6O2/c1-10-5-6-13(8-11(10)2)25-18-15(23-19(25)27)14(16(20)26)22-17(24-18)12-4-3-7-21-9-12/h3-9H,1-2H3,(H2,20,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2759 kcal/mol

Physical Properties
Molecular Weight: 360.377 g/mol	logS: -5.31894	SlogP: 2.93794	Reactive groups: 0

Topological Properties
Globularity: 0.00485146	Sterimol/B1: 2.10478	Sterimol/B2: 2.5122	Sterimol/B3: 4.48173
Sterimol/B4: 8.17279	Sterimol/L: 15.4579

Surface and Volume Properties
Accessible surface: 585.884	Positive charged surface: 362.622	Negative charged surface: 217.977	Volume: 323.375
Hydrophobic surface: 377.174	Hydrophilic surface: 208.71

Pharmacophoric Properties
Hydrogen bond donors: 2	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.