MMsINC Database Search


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MMsINC code: MMs00255776

Type: Neutral
Formula: C₉H₁₀N₄O₄

SMILES:

O=C1N(C)C(=O)N(c2n(cnc12)CC(O)=O)C

InChI:

InChI=1/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)10-4-13(7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1426 kcal/mol

Physical Properties
Molecular Weight: 238.203 g/mol	logS: -0.68417	SlogP: -0.1241	Reactive groups: 0

Topological Properties
Globularity: 0.0780844	Sterimol/B1: 2.36291	Sterimol/B2: 2.55347	Sterimol/B3: 3.96471
Sterimol/B4: 6.47824	Sterimol/L: 12.1162

Surface and Volume Properties
Accessible surface: 400.612	Positive charged surface: 280.274	Negative charged surface: 120.339	Volume: 196.375
Hydrophobic surface: 218.774	Hydrophilic surface: 181.838

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

MMs00255777
ASINEX-ZINC01692470