MMsINC Database Search


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MMsINC code: MMs03457145

Type: Neutral
Formula: C₁₆H₂₀N₄O₂

SMILES:

O(C(C)(C)C)C(=O)NC=1NC(CN=1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H20N4O2/c1-16(2,3)22-15(21)20-14-18-9-13(19-14)11-8-17-12-7-5-4-6-10(11)12/h4-8,13,17H,9H2,1-3H3,(H2,18,19,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8577 kcal/mol

Physical Properties
Molecular Weight: 300.362 g/mol	logS: -3.3515	SlogP: 2.7884	Reactive groups: 0

Topological Properties
Globularity: 0.0458606	Sterimol/B1: 2.14404	Sterimol/B2: 3.62811	Sterimol/B3: 4.71482
Sterimol/B4: 5.17431	Sterimol/L: 18.1288

Surface and Volume Properties
Accessible surface: 561.508	Positive charged surface: 370.435	Negative charged surface: 187.12	Volume: 292.875
Hydrophobic surface: 373.871	Hydrophilic surface: 187.637

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.