MMsINC Database Search


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MMsINC code: MMs02678521

Type: Neutral
Formula: C₁₆H₁₇N₅

SMILES:

n1n(nnc1-c1ccc(N(C)C)cc1)Cc1ccccc1

InChI:

InChI=1/C16H17N5/c1-20(2)15-10-8-14(9-11-15)16-17-19-21(18-16)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3533 kcal/mol

Physical Properties
Molecular Weight: 279.347 g/mol	logS: -3.61044	SlogP: 2.7208	Reactive groups: 0

Topological Properties
Globularity: 0.0569167	Sterimol/B1: 2.82377	Sterimol/B2: 3.71507	Sterimol/B3: 4.79665
Sterimol/B4: 5.07807	Sterimol/L: 16.6179

Surface and Volume Properties
Accessible surface: 543.765	Positive charged surface: 354.633	Negative charged surface: 189.133	Volume: 280.875
Hydrophobic surface: 475.218	Hydrophilic surface: 68.547

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.