MMsINC Database Search


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MMsINC code: MMs03781497

Type: Neutral
Formula: C₁₁H₁₉N₃O₃

SMILES:

O=C1NC(=O)N(C=C1C)CCC(N(C)C)CO

InChI:

InChI=1/C11H19N3O3/c1-8-6-14(11(17)12-10(8)16)5-4-9(7-15)13(2)3/h6,9,15H,4-5,7H2,1-3H3,(H,12,16,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4167 kcal/mol

Physical Properties
Molecular Weight: 241.291 g/mol	logS: -0.22113	SlogP: -0.2454	Reactive groups: 0

Topological Properties
Globularity: 0.0979943	Sterimol/B1: 2.37541	Sterimol/B2: 3.04353	Sterimol/B3: 3.95978
Sterimol/B4: 6.30319	Sterimol/L: 13.4211

Surface and Volume Properties
Accessible surface: 464.498	Positive charged surface: 355.146	Negative charged surface: 109.352	Volume: 233.25
Hydrophobic surface: 310.663	Hydrophilic surface: 153.835

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03781498
PUBCHEM-ZINC06523371