MMsINC Database Search


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MMsINC code: MMs03469469

Type: Ionized
Formula: C₉H₁₀N₅O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2nnncc2nc1

InChI:

InChI=1/C9H10N5O4/c15-2-5-6(16)7(17)9(18-5)14-3-10-4-1-11-13-12-8(4)14/h1,3,5-7,9,15-16H,2H2/q-1/t5-,6-,7-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5514 kcal/mol

Physical Properties
Molecular Weight: 252.21 g/mol	logS: -0.35414	SlogP: -1.6335	Reactive groups: 0

Topological Properties
Globularity: 0.0976992	Sterimol/B1: 3.14728	Sterimol/B2: 3.37868	Sterimol/B3: 3.62921
Sterimol/B4: 4.95975	Sterimol/L: 12.2837

Surface and Volume Properties
Accessible surface: 410.252	Positive charged surface: 228.84	Negative charged surface: 149.837	Volume: 202.625
Hydrophobic surface: 218.833	Hydrophilic surface: 191.419

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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

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Parent related molecule:

MMs03469468
PUBCHEM-ZINC05973922