MMsINC Database Search


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MMsINC code: MMs00354694

Type: Neutral
Formula: C₁₉H₁₉N₅

SMILES:

n1c(cc(nc1N\N=C(/C)\c1ccc(N)cc1)C)-c1ccccc1

InChI:

InChI=1/C19H19N5/c1-13-12-18(16-6-4-3-5-7-16)22-19(21-13)24-23-14(2)15-8-10-17(20)11-9-15/h3-12H,20H2,1-2H3,(H,21,22,24)/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2135 kcal/mol

Physical Properties
Molecular Weight: 317.396 g/mol	logS: -5.24712	SlogP: 3.87032	Reactive groups: 0

Topological Properties
Globularity: 0.00324161	Sterimol/B1: 1.99724	Sterimol/B2: 2.51223	Sterimol/B3: 2.51397
Sterimol/B4: 8.37031	Sterimol/L: 19.4198

Surface and Volume Properties
Accessible surface: 610.461	Positive charged surface: 369.401	Negative charged surface: 235.468	Volume: 321.875
Hydrophobic surface: 489.934	Hydrophilic surface: 120.527

Pharmacophoric Properties
Hydrogen bond donors: 2	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.