MMsINC Database Search


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MMsINC code: MMs03106881

Type: Neutral
Formula: C₁₉H₁₇N₅

SMILES:

n1cnc2c(cc(cc2)-c2ccc(N(C)C)cc2)c1-n1ccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.122 kcal/mol

Physical Properties
Molecular Weight: 315.38 g/mol	logS: -5.12156	SlogP: 3.5485	Reactive groups: 0

Topological Properties
Globularity: 0.0120069	Sterimol/B1: 2.51126	Sterimol/B2: 2.91734	Sterimol/B3: 5.14592
Sterimol/B4: 6.57643	Sterimol/L: 16.1859

Surface and Volume Properties
Accessible surface: 553.526	Positive charged surface: 379.561	Negative charged surface: 158.583	Volume: 309.5
Hydrophobic surface: 444.347	Hydrophilic surface: 109.179

Pharmacophoric Properties
Hydrogen bond donors: 0	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.