MMsINC Database Search


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MMsINC code: MMs01942595

Type: Neutral
Formula: C₁₈H₁₉N₅O

SMILES:

O=C(C)c1cnn(c1C)-c1ncnc(NCCc2ccccc2)c1

InChI:

InChI=1/C18H19N5O/c1-13-16(14(2)24)11-22-23(13)18-10-17(20-12-21-18)19-9-8-15-6-4-3-5-7-15/h3-7,10-12H,8-9H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1424 kcal/mol

Physical Properties
Molecular Weight: 321.384 g/mol	logS: -3.31566	SlogP: 2.82789	Reactive groups: 0

Topological Properties
Globularity: 0.0447116	Sterimol/B1: 3.16426	Sterimol/B2: 4.16469	Sterimol/B3: 4.78266
Sterimol/B4: 6.39888	Sterimol/L: 16.2393

Surface and Volume Properties
Accessible surface: 603.2	Positive charged surface: 387.235	Negative charged surface: 215.965	Volume: 316
Hydrophobic surface: 455.488	Hydrophilic surface: 147.712

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.