MMsINC Database Search


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MMsINC code: MMs01943856

Type: Neutral
Formula: C₁₉H₁₉N₅O

SMILES:

O=C1N=C2N(c3c1cccc3)C(N=C(N2)N)c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H19N5O/c1-11(2)12-7-9-13(10-8-12)16-21-18(20)23-19-22-17(25)14-5-3-4-6-15(14)24(16)19/h3-11,16H,1-2H3,(H3,20,21,22,23,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.543 kcal/mol

Physical Properties
Molecular Weight: 333.395 g/mol	logS: -5.6578	SlogP: 2.8384	Reactive groups: 0

Topological Properties
Globularity: 0.168986	Sterimol/B1: 3.06575	Sterimol/B2: 4.88798	Sterimol/B3: 5.4503
Sterimol/B4: 7.04142	Sterimol/L: 13.4908

Surface and Volume Properties
Accessible surface: 565.044	Positive charged surface: 347.591	Negative charged surface: 217.453	Volume: 320.875
Hydrophobic surface: 348.937	Hydrophilic surface: 216.107

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.