MMsINC Database Search


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MMsINC code: MMs00599729

Type: Neutral
Formula: C₁₇H₁₆N₄

SMILES:

n1c(cc(nc1NN)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C17H16N4/c1-12-7-9-14(10-8-12)16-11-15(19-17(20-16)21-18)13-5-3-2-4-6-13/h2-11H,18H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1071 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -5.85457	SlogP: 3.40462	Reactive groups: 0

Topological Properties
Globularity: 0.004033	Sterimol/B1: 2.18465	Sterimol/B2: 2.51521	Sterimol/B3: 4.49837
Sterimol/B4: 7.54017	Sterimol/L: 15.9456

Surface and Volume Properties
Accessible surface: 536.039	Positive charged surface: 304.828	Negative charged surface: 220.59	Volume: 278.625
Hydrophobic surface: 404.032	Hydrophilic surface: 132.007

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.