MMsINC Database Search


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MMsINC code: MMs03430434

Type: Neutral
Formula: C₁₁H₁₆N₄O₃

SMILES:

O1C(CN(CC1C)c1nc(cnc1)C(=O)NO)C

InChI:

InChI=1/C11H16N4O3/c1-7-5-15(6-8(2)18-7)10-4-12-3-9(13-10)11(16)14-17/h3-4,7-8,17H,5-6H2,1-2H3,(H,14,16)/t7-,8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.601 kcal/mol

Physical Properties
Molecular Weight: 252.274 g/mol	logS: -0.2616	SlogP: 0.2092	Reactive groups: 0

Topological Properties
Globularity: 0.0713481	Sterimol/B1: 1.99021	Sterimol/B2: 2.86048	Sterimol/B3: 3.78663
Sterimol/B4: 7.89129	Sterimol/L: 13.3413

Surface and Volume Properties
Accessible surface: 476.526	Positive charged surface: 345.051	Negative charged surface: 131.475	Volume: 231.75
Hydrophobic surface: 260.755	Hydrophilic surface: 215.771

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.