MMsINC Database Search


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MMsINC code: MMs01177161

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

o1cc(cc1)C(=O)N(Cc1cccnc1)Cc1nccn1C

InChI:

InChI=1/C16H16N4O2/c1-19-7-6-18-15(19)11-20(10-13-3-2-5-17-9-13)16(21)14-4-8-22-12-14/h2-9,12H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3478 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -1.63138	SlogP: 3.1427	Reactive groups: 0

Topological Properties
Globularity: 0.150377	Sterimol/B1: 2.27754	Sterimol/B2: 5.31687	Sterimol/B3: 5.36256
Sterimol/B4: 6.87264	Sterimol/L: 13.0438

Surface and Volume Properties
Accessible surface: 508.786	Positive charged surface: 333.579	Negative charged surface: 175.207	Volume: 284.75
Hydrophobic surface: 416.715	Hydrophilic surface: 92.071

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.