MMsINC Database Search


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MMsINC code: MMs02946133

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1ncccn1)c1ccc(cc1)C

InChI:

InChI=1/C16H16N4O2/c1-11-3-5-13(6-4-11)20-10-12(9-14(20)21)15(22)19-16-17-7-2-8-18-16/h2-8,12H,9-10H2,1H3,(H,17,18,19,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3928 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -3.24317	SlogP: 1.77662	Reactive groups: 0

Topological Properties
Globularity: 0.0200322	Sterimol/B1: 2.60963	Sterimol/B2: 3.29749	Sterimol/B3: 3.41111
Sterimol/B4: 5.37466	Sterimol/L: 18.1575

Surface and Volume Properties
Accessible surface: 541.528	Positive charged surface: 363.566	Negative charged surface: 177.962	Volume: 278.75
Hydrophobic surface: 431.57	Hydrophilic surface: 109.958

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.