MMsINC Database Search


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MMsINC code: MMs03826842

Type: Neutral
Formula: C₁₉H₁₉N₅O₂

SMILES:

O=C(Nc1ccccc1)NCCc1ncn(c1)C(=O)Nc1ccccc1

InChI:

InChI=1/C19H19N5O2/c25-18(22-15-7-3-1-4-8-15)20-12-11-17-13-24(14-21-17)19(26)23-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2,(H,23,26)(H2,20,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2268 kcal/mol

Physical Properties
Molecular Weight: 349.394 g/mol	logS: -3.9611	SlogP: 3.32747	Reactive groups: 0

Topological Properties
Globularity: 0.0175875	Sterimol/B1: 2.52934	Sterimol/B2: 3.07316	Sterimol/B3: 4.02795
Sterimol/B4: 5.06453	Sterimol/L: 22.5837

Surface and Volume Properties
Accessible surface: 649.679	Positive charged surface: 407.417	Negative charged surface: 242.261	Volume: 334.75
Hydrophobic surface: 511.171	Hydrophilic surface: 138.508

Pharmacophoric Properties
Hydrogen bond donors: 3	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.