MMsINC Database Search


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MMsINC code: MMs02455243

Type: Ionized
Formula: C₁₀H₁₁N₄O₅-

SMILES:

O1C(CO)C(O)C([O-])C1n1ncc2[n+]([O-])ccnc12

InChI:

InChI=1/C10H11N4O5/c15-4-6-7(16)8(17)10(19-6)14-9-5(3-12-14)13(18)2-1-11-9/h1-3,6-8,10,15-16H,4H2/q-1/t6-,7+,8-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9095 kcal/mol

Physical Properties
Molecular Weight: 267.221 g/mol	logS: -0.22059	SlogP: -1.7901	Reactive groups: 0

Topological Properties
Globularity: 0.132789	Sterimol/B1: 2.4772	Sterimol/B2: 3.67752	Sterimol/B3: 4.60527
Sterimol/B4: 6.02803	Sterimol/L: 13.3707

Surface and Volume Properties
Accessible surface: 437.236	Positive charged surface: 268.882	Negative charged surface: 168.354	Volume: 214.75
Hydrophobic surface: 256.178	Hydrophilic surface: 181.058

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 1	Basic groups: 0
Chiral centers: 4

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:

MMs02455242
NCID-ZINC05369050