MMsINC Database Search


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MMsINC code: MMs01971212

Type: Neutral
Formula: C₁₆H₁₉N₅

SMILES:

n1cnc2n(CCc3ccccc3)c(C)c(c2c1NN)C

InChI:

InChI=1/C16H19N5/c1-11-12(2)21(9-8-13-6-4-3-5-7-13)16-14(11)15(20-17)18-10-19-16/h3-7,10H,8-9,17H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8394 kcal/mol

Physical Properties
Molecular Weight: 281.363 g/mol	logS: -4.02401	SlogP: 2.84281	Reactive groups: 0

Topological Properties
Globularity: 0.0250466	Sterimol/B1: 2.6384	Sterimol/B2: 2.77049	Sterimol/B3: 2.89977
Sterimol/B4: 7.6918	Sterimol/L: 16.6615

Surface and Volume Properties
Accessible surface: 532.098	Positive charged surface: 350.133	Negative charged surface: 176.16	Volume: 285
Hydrophobic surface: 386.803	Hydrophilic surface: 145.295

Pharmacophoric Properties
Hydrogen bond donors: 2	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.