MMsINC Database Search


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MMsINC code: MMs03781528

Type: Neutral
Formula: C₁₁H₁₇N₃O₄

SMILES:

O=C1NC(=O)N(N2CCC(CO)C2CO)C=C1C

InChI:

InChI=1/C11H17N3O4/c1-7-4-14(11(18)12-10(7)17)13-3-2-8(5-15)9(13)6-16/h4,8-9,15-16H,2-3,5-6H2,1H3,(H,12,17,18)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8699 kcal/mol

Physical Properties
Molecular Weight: 255.274 g/mol	logS: -0.11874	SlogP: -0.9679	Reactive groups: 0

Topological Properties
Globularity: 0.248622	Sterimol/B1: 2.14524	Sterimol/B2: 3.5852	Sterimol/B3: 4.6152
Sterimol/B4: 6.82117	Sterimol/L: 12.729

Surface and Volume Properties
Accessible surface: 438.761	Positive charged surface: 309.344	Negative charged surface: 129.417	Volume: 225.5
Hydrophobic surface: 239.21	Hydrophilic surface: 199.551

Pharmacophoric Properties
Hydrogen bond donors: 3	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.