MMsINC Database Search


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MMsINC code: MMs02280684

Type: Neutral
Formula: C₉H₁₅N₃O₄

SMILES:

OC(=O)CNC(=O)CNC(=O)C1NCCC1

InChI:

InChI=1/C9H15N3O4/c13-7(11-5-8(14)15)4-12-9(16)6-2-1-3-10-6/h6,10H,1-5H2,(H,11,13)(H,12,16)(H,14,15)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8861 kcal/mol

Physical Properties
Molecular Weight: 229.236 g/mol	logS: -0.25084	SlogP: -1.9446	Reactive groups: 0

Topological Properties
Globularity: 0.0316522	Sterimol/B1: 2.45717	Sterimol/B2: 2.62388	Sterimol/B3: 3.59392
Sterimol/B4: 4.40766	Sterimol/L: 16.4759

Surface and Volume Properties
Accessible surface: 460.778	Positive charged surface: 331.948	Negative charged surface: 128.83	Volume: 206.75
Hydrophobic surface: 227.027	Hydrophilic surface: 233.751

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.