MMsINC Database Search


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MMsINC code: MMs02409926

Type: Neutral
Formula: C₁₇H₁₆N₄

SMILES:

n1c2c(cc(N=Nc3ccc(N(C)C)cc3)cc2)ccc1

InChI:

InChI=1/C17H16N4/c1-21(2)16-8-5-14(6-9-16)19-20-15-7-10-17-13(12-15)4-3-11-18-17/h3-12H,1-2H3/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5048 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -3.79363	SlogP: 4.7162	Reactive groups: 0

Topological Properties
Globularity: 0.00369489	Sterimol/B1: 2.51322	Sterimol/B2: 2.51493	Sterimol/B3: 3.55782
Sterimol/B4: 4.88594	Sterimol/L: 18.436

Surface and Volume Properties
Accessible surface: 539.21	Positive charged surface: 363.212	Negative charged surface: 170.688	Volume: 282.75
Hydrophobic surface: 517.517	Hydrophilic surface: 21.693

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.