MMsINC Database Search


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MMsINC code: MMs01028148

Type: Neutral
Formula: C₁₇H₁₆N₄O₃

SMILES:

O=C1N(N=Cn2c1ccc2)C(C(=O)Nc1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C17H16N4O3/c1-11(21-17(24)15-4-3-9-20(15)10-18-21)16(23)19-14-7-5-13(6-8-14)12(2)22/h3-11H,1-2H3,(H,19,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.015 kcal/mol

Physical Properties
Molecular Weight: 324.34 g/mol	logS: -3.1902	SlogP: 1.9651	Reactive groups: 0

Topological Properties
Globularity: 0.0546519	Sterimol/B1: 2.17027	Sterimol/B2: 3.78532	Sterimol/B3: 4.2673
Sterimol/B4: 7.33636	Sterimol/L: 17.2562

Surface and Volume Properties
Accessible surface: 573.319	Positive charged surface: 322.971	Negative charged surface: 250.347	Volume: 300.25
Hydrophobic surface: 389.132	Hydrophilic surface: 184.187

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.