MMsINC Database Search


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MMsINC code: MMs02708540

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O(C(=O)c1ccc(NCc2nc3n(c2)C=CC=N3)cc1)CC

InChI:

InChI=1/C16H16N4O2/c1-2-22-15(21)12-4-6-13(7-5-12)18-10-14-11-20-9-3-8-17-16(20)19-14/h3-9,11,18H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8702 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -3.48932	SlogP: 3.1249	Reactive groups: 0

Topological Properties
Globularity: 0.0250337	Sterimol/B1: 2.13038	Sterimol/B2: 3.40907	Sterimol/B3: 3.70278
Sterimol/B4: 5.83892	Sterimol/L: 20.0572

Surface and Volume Properties
Accessible surface: 568.789	Positive charged surface: 365.445	Negative charged surface: 203.344	Volume: 282.375
Hydrophobic surface: 393.144	Hydrophilic surface: 175.645

Pharmacophoric Properties
Hydrogen bond donors: 1	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.