MMsINC Database Search


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MMsINC code: MMs02257572

Type: Neutral
Formula: C₁₀H₁₅N₃O₃

SMILES:

OCc1c[nH+]c(C)c([O-])c1CNNC(=O)C

InChI:

InChI=1/C10H15N3O3/c1-6-10(16)9(4-12-13-7(2)15)8(5-14)3-11-6/h3,12,14,16H,4-5H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1739 kcal/mol

Physical Properties
Molecular Weight: 225.248 g/mol	logS: 0.06396	SlogP: 0.11872	Reactive groups: 0

Topological Properties
Globularity: 0.0643014	Sterimol/B1: 2.35535	Sterimol/B2: 3.3053	Sterimol/B3: 3.46038
Sterimol/B4: 7.98481	Sterimol/L: 13.2786

Surface and Volume Properties
Accessible surface: 449.775	Positive charged surface: 304.207	Negative charged surface: 145.568	Volume: 210.375
Hydrophobic surface: 243.29	Hydrophilic surface: 206.485

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 1
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.