MMsINC Database Search


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MMsINC code: MMs03431624

Type: Neutral
Formula: C₉H₁₃N₃O₄

SMILES:

O1C(CCC1N1N=C(C)C(=O)NC1=O)CO

InChI:

InChI=1/C9H13N3O4/c1-5-8(14)10-9(15)12(11-5)7-3-2-6(4-13)16-7/h6-7,13H,2-4H2,1H3,(H,10,14,15)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6983 kcal/mol

Physical Properties
Molecular Weight: 227.22 g/mol	logS: -0.9531	SlogP: -0.5885	Reactive groups: 0

Topological Properties
Globularity: 0.176379	Sterimol/B1: 2.16327	Sterimol/B2: 3.76307	Sterimol/B3: 4.0267
Sterimol/B4: 6.85437	Sterimol/L: 12.0707

Surface and Volume Properties
Accessible surface: 421.474	Positive charged surface: 290.526	Negative charged surface: 130.949	Volume: 198.875
Hydrophobic surface: 233.339	Hydrophilic surface: 188.135

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.