MMsINC Database Search


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MMsINC code: MMs01725706

Type: Neutral
Formula: C₁₁H₁₆N₄O₄

SMILES:

O=C1NC(=O)CN(C1)C(CN1CC(=O)NC(=O)C1)C

InChI:

InChI=1/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7315 kcal/mol

Physical Properties
Molecular Weight: 268.273 g/mol	logS: -1.13097	SlogP: -2.7083	Reactive groups: 0

Topological Properties
Globularity: 0.276018	Sterimol/B1: 2.46699	Sterimol/B2: 4.04515	Sterimol/B3: 4.41554
Sterimol/B4: 6.74991	Sterimol/L: 11.1537

Surface and Volume Properties
Accessible surface: 454.835	Positive charged surface: 285.832	Negative charged surface: 169.003	Volume: 231
Hydrophobic surface: 176.317	Hydrophilic surface: 278.518

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs01725707
FDA-ZINC01870711