MMsINC Database Search


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MMsINC code: MMs03706415

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc3cc(NCc4ccccc4)ccc3nc12)C

InChI:

InChI=1/C19H17N5O2/c1-23-17-16(18(25)24(2)19(23)26)21-14-9-8-13(10-15(14)22-17)20-11-12-6-4-3-5-7-12/h3-10,20H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1276 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -3.05366	SlogP: 3.1501	Reactive groups: 0

Topological Properties
Globularity: 0.0272543	Sterimol/B1: 2.00184	Sterimol/B2: 3.614	Sterimol/B3: 3.62142
Sterimol/B4: 7.66496	Sterimol/L: 19.2458

Surface and Volume Properties
Accessible surface: 594.679	Positive charged surface: 397.27	Negative charged surface: 197.409	Volume: 324.25
Hydrophobic surface: 455.797	Hydrophilic surface: 138.882

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.