MMsINC Database Search


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MMsINC code: MMs00284174

Type: Neutral
Formula: C₁₁H₁₅N₃O₃

SMILES:

OCCCNC(=O)C(=O)NCc1cccnc1

InChI:

InChI=1/C11H15N3O3/c15-6-2-5-13-10(16)11(17)14-8-9-3-1-4-12-7-9/h1,3-4,7,15H,2,5-6,8H2,(H,13,16)(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1832 kcal/mol

Physical Properties
Molecular Weight: 237.259 g/mol	logS: -0.44467	SlogP: -0.5372	Reactive groups: 0

Topological Properties
Globularity: 0.0390745	Sterimol/B1: 2.12098	Sterimol/B2: 2.72976	Sterimol/B3: 4.3742
Sterimol/B4: 4.65863	Sterimol/L: 17.7519

Surface and Volume Properties
Accessible surface: 488.73	Positive charged surface: 357.433	Negative charged surface: 131.297	Volume: 225.375
Hydrophobic surface: 311.998	Hydrophilic surface: 176.732

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.