MMsINC Database Search


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MMsINC code: MMs00119663

Type: Neutral
Formula: C₁₇H₁₆N₆

SMILES:

n1c2n(c3c(c2nnc1NN)cccc3)CCc1ccccc1

InChI:

InChI=1/C17H16N6/c18-20-17-19-16-15(21-22-17)13-8-4-5-9-14(13)23(16)11-10-12-6-2-1-3-7-12/h1-9H,10-11,18H2,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4588 kcal/mol

Physical Properties
Molecular Weight: 304.357 g/mol	logS: -5.17637	SlogP: 2.77417	Reactive groups: 0

Topological Properties
Globularity: 0.0214954	Sterimol/B1: 2.58315	Sterimol/B2: 2.89055	Sterimol/B3: 5.75436
Sterimol/B4: 7.59528	Sterimol/L: 14.1784

Surface and Volume Properties
Accessible surface: 552.938	Positive charged surface: 320.006	Negative charged surface: 228.192	Volume: 291.125
Hydrophobic surface: 389.075	Hydrophilic surface: 163.863

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.