MMsINC Database Search


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MMsINC code: MMs02261769

Type: Neutral
Formula: C₉H₁₁N₃O₃

SMILES:

OCC(NC(=O)c1cccnc1)C(=O)N

InChI:

InChI=1/C9H11N3O3/c10-8(14)7(5-13)12-9(15)6-2-1-3-11-4-6/h1-4,7,13H,5H2,(H2,10,14)(H,12,15)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.776 kcal/mol

Physical Properties
Molecular Weight: 209.205 g/mol	logS: -0.34889	SlogP: -1.3424	Reactive groups: 0

Topological Properties
Globularity: 0.0884764	Sterimol/B1: 2.5733	Sterimol/B2: 2.94858	Sterimol/B3: 4.26104
Sterimol/B4: 4.30191	Sterimol/L: 12.9428

Surface and Volume Properties
Accessible surface: 404.739	Positive charged surface: 279.094	Negative charged surface: 125.645	Volume: 187.375
Hydrophobic surface: 211.619	Hydrophilic surface: 193.12

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.