MMsINC Database Search


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MMsINC code: MMs02485806

Type: Neutral
Formula: C₁₀H₁₅N₃O₄

SMILES:

OC1CC(N2C=C(N)C(=O)NC2=O)CC1CO

InChI:

InChI=1/C10H15N3O4/c11-7-3-13(10(17)12-9(7)16)6-1-5(4-14)8(15)2-6/h3,5-6,8,14-15H,1-2,4,11H2,(H,12,16,17)/t5-,6-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7178 kcal/mol

Physical Properties
Molecular Weight: 241.247 g/mol	logS: -0.2876	SlogP: -1.5299	Reactive groups: 0

Topological Properties
Globularity: 0.12559	Sterimol/B1: 2.55464	Sterimol/B2: 3.68112	Sterimol/B3: 3.80379
Sterimol/B4: 4.97923	Sterimol/L: 13.7212

Surface and Volume Properties
Accessible surface: 426.118	Positive charged surface: 318.029	Negative charged surface: 108.089	Volume: 212
Hydrophobic surface: 183.415	Hydrophilic surface: 242.703

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.