MMsINC Database Search


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MMsINC code: MMs03175406

Type: Ionized
Formula: C₁₀H₁₁N₄O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1nnc2cccnc12

InChI:

InChI=1/C10H11N4O4/c15-4-6-7(16)8(17)10(18-6)14-9-5(12-13-14)2-1-3-11-9/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)=74.9078 kcal/mol

Physical Properties
Molecular Weight: 251.222 g/mol	logS: -0.6657	SlogP: -1.0285	Reactive groups: 0

Topological Properties
Globularity: 0.147433	Sterimol/B1: 3.38877	Sterimol/B2: 3.7855	Sterimol/B3: 3.87285
Sterimol/B4: 5.05305	Sterimol/L: 13.303

Surface and Volume Properties
Accessible surface: 431.365	Positive charged surface: 261.072	Negative charged surface: 170.294	Volume: 209.875
Hydrophobic surface: 249.122	Hydrophilic surface: 182.243

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:

MMs03175405
PUBCHEM-ZINC04823302