MMsINC Database Search


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MMsINC code: MMs02865312

Type: Neutral
Formula: C₁₆H₁₉N₅

SMILES:

n1cnc2n(nc(c2c1N)-c1ccc(cc1)C)C(C)(C)C

InChI:

InChI=1/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3393 kcal/mol

Physical Properties
Molecular Weight: 281.363 g/mol	logS: -5.11184	SlogP: 3.45042	Reactive groups: 0

Topological Properties
Globularity: 0.0666313	Sterimol/B1: 3.49601	Sterimol/B2: 3.58075	Sterimol/B3: 3.64161
Sterimol/B4: 6.59933	Sterimol/L: 14.3729

Surface and Volume Properties
Accessible surface: 520.36	Positive charged surface: 358.185	Negative charged surface: 156.476	Volume: 283.625
Hydrophobic surface: 358.922	Hydrophilic surface: 161.438

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.