MMsINC Database Search


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MMsINC code: MMs00833969

Type: Neutral
Formula: C₁₉H₁₇N₅

SMILES:

n1cnc2n(ncc2c1Nc1cc(ccc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C19H17N5/c1-13-6-8-16(9-7-13)24-19-17(11-22-24)18(20-12-21-19)23-15-5-3-4-14(2)10-15/h3-12H,1-2H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8177 kcal/mol

Physical Properties
Molecular Weight: 315.38 g/mol	logS: -5.93225	SlogP: 4.17594	Reactive groups: 0

Topological Properties
Globularity: 0.0237783	Sterimol/B1: 3.16444	Sterimol/B2: 3.31435	Sterimol/B3: 3.8592
Sterimol/B4: 5.06472	Sterimol/L: 19.2689

Surface and Volume Properties
Accessible surface: 583.882	Positive charged surface: 372.136	Negative charged surface: 205.797	Volume: 311.875
Hydrophobic surface: 509.226	Hydrophilic surface: 74.656

Pharmacophoric Properties
Hydrogen bond donors: 1	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.