MMsINC Database Search


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MMsINC code: MMs00591614

Type: Neutral
Formula: C₁₆H₁₆N₆O₂

SMILES:

O(C(=O)C=1C(n2nnnc2NC=1C)c1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C16H16N6O2/c1-3-24-15(23)13-9(2)18-16-19-20-21-22(16)14(13)11-8-17-12-7-5-4-6-10(11)12/h4-8,14,17H,3H2,1-2H3,(H,18,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9324 kcal/mol

Physical Properties
Molecular Weight: 324.344 g/mol	logS: -3.15801	SlogP: 2.1019	Reactive groups: 0

Topological Properties
Globularity: 0.212924	Sterimol/B1: 2.49308	Sterimol/B2: 3.761	Sterimol/B3: 4.47296
Sterimol/B4: 10.7884	Sterimol/L: 13.2092

Surface and Volume Properties
Accessible surface: 538.622	Positive charged surface: 293.574	Negative charged surface: 209.393	Volume: 294.125
Hydrophobic surface: 364.299	Hydrophilic surface: 174.323

Pharmacophoric Properties
Hydrogen bond donors: 2	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.