MMsINC Database Search


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MMsINC code: MMs02292065

Type: Ionized
Formula: C₁₀H₁₁N₄O₄-

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)CCC(=O)[O-])C

InChI:

InChI=1/C10H12N4O4/c1-13-8-7(9(17)14(2)10(13)18)11-5(12-8)3-4-6(15)16/h3-4H2,1-2H3,(H,11,12)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-35.7816 kcal/mol

Physical Properties
Molecular Weight: 251.222 g/mol	logS: -0.79938	SlogP: -1.26603	Reactive groups: 0

Topological Properties
Globularity: 0.0318913	Sterimol/B1: 2.09319	Sterimol/B2: 2.76101	Sterimol/B3: 3.14927
Sterimol/B4: 7.20828	Sterimol/L: 14.1631

Surface and Volume Properties
Accessible surface: 447.462	Positive charged surface: 307.332	Negative charged surface: 140.13	Volume: 214
Hydrophobic surface: 228.83	Hydrophilic surface: 218.632

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02292064
NCID-ZINC01652964