MMsINC Database Search


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MMsINC code: MMs00062562

Type: Neutral
Formula: C₁₁H₁₄N₄O₄

SMILES:

O=C1N(CC(OCC)=O)C(=O)N(c2ncn(c12)C)C

InChI:

InChI=1/C11H14N4O4/c1-4-19-7(16)5-15-10(17)8-9(12-6-13(8)2)14(3)11(15)18/h6H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.8926 kcal/mol

Physical Properties
Molecular Weight: 266.257 g/mol	logS: -1.42371	SlogP: 0.3544	Reactive groups: 1

Topological Properties
Globularity: 0.0624624	Sterimol/B1: 2.5988	Sterimol/B2: 3.7347	Sterimol/B3: 4.32948
Sterimol/B4: 5.76403	Sterimol/L: 14.6609

Surface and Volume Properties
Accessible surface: 482.35	Positive charged surface: 375.547	Negative charged surface: 106.803	Volume: 236.375
Hydrophobic surface: 333.492	Hydrophilic surface: 148.858

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.