MMsINC Database Search


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MMsINC code: MMs00634813

Type: Neutral
Formula: C₁₁H₁₆N₄O₃

SMILES:

O(C)c1nc2N(C)C(=O)N(C)C(=O)c2n1CCC

InChI:

InChI=1/C11H16N4O3/c1-5-6-15-7-8(12-10(15)18-4)13(2)11(17)14(3)9(7)16/h5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.6139 kcal/mol

Physical Properties
Molecular Weight: 252.274 g/mol	logS: -1.86943	SlogP: 1.2099	Reactive groups: 0

Topological Properties
Globularity: 0.0601589	Sterimol/B1: 2.54879	Sterimol/B2: 2.72397	Sterimol/B3: 3.11911
Sterimol/B4: 7.77081	Sterimol/L: 12.1377

Surface and Volume Properties
Accessible surface: 469.945	Positive charged surface: 391.048	Negative charged surface: 78.8974	Volume: 233.125
Hydrophobic surface: 355.919	Hydrophilic surface: 114.026

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.