MMsINC Database Search


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MMsINC code: MMs03769233

Type: Neutral
Formula: C₁₀H₁₅N₃O₃

SMILES:

O1CC(CC1N1C=CC(=NC1=O)N)(CO)C

InChI:

InChI=1/C10H15N3O3/c1-10(5-14)4-8(16-6-10)13-3-2-7(11)12-9(13)15/h2-3,8,14H,4-6H2,1H3,(H2,11,12,15)/t8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3716 kcal/mol

Physical Properties
Molecular Weight: 225.248 g/mol	logS: -0.95736	SlogP: 0.0379	Reactive groups: 0

Topological Properties
Globularity: 0.116724	Sterimol/B1: 2.35632	Sterimol/B2: 2.4452	Sterimol/B3: 4.70044
Sterimol/B4: 5.34213	Sterimol/L: 13.7209

Surface and Volume Properties
Accessible surface: 414.621	Positive charged surface: 296.969	Negative charged surface: 117.652	Volume: 207.625
Hydrophobic surface: 214.265	Hydrophilic surface: 200.356

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