MMsINC Database Search


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MMsINC code: MMs03763231

Type: Neutral
Formula: C₁₁H₁₆N₄O₂

SMILES:

O1C(CN(CC1C)c1nc(cnc1)C(=O)N)C

InChI:

InChI=1/C11H16N4O2/c1-7-5-15(6-8(2)17-7)10-4-13-3-9(14-10)11(12)16/h3-4,7-8H,5-6H2,1-2H3,(H2,12,16)/t7-,8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.979 kcal/mol

Physical Properties
Molecular Weight: 236.275 g/mol	logS: -0.45821	SlogP: 0.1891	Reactive groups: 0

Topological Properties
Globularity: 0.0734337	Sterimol/B1: 2.09499	Sterimol/B2: 2.9293	Sterimol/B3: 3.58838
Sterimol/B4: 7.38309	Sterimol/L: 13.2591

Surface and Volume Properties
Accessible surface: 456.481	Positive charged surface: 343.351	Negative charged surface: 113.13	Volume: 224.5
Hydrophobic surface: 260.755	Hydrophilic surface: 195.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.