MMsINC Database Search


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MMsINC code: MMs02437939

Type: Ionized
Formula: C₇H₁₀N₃O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1ncnc1

InChI:

InChI=1/C7H10N3O4/c11-1-4-5(12)6(13)7(14-4)10-3-8-2-9-10/h2-7,11-12H,1H2/q-1/t4-,5+,6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0818 kcal/mol

Physical Properties
Molecular Weight: 200.174 g/mol	logS: 0.4865	SlogP: -1.5767	Reactive groups: 0

Topological Properties
Globularity: 0.233268	Sterimol/B1: 3.23212	Sterimol/B2: 3.47248	Sterimol/B3: 3.56429
Sterimol/B4: 5.37877	Sterimol/L: 11.1661

Surface and Volume Properties
Accessible surface: 362.436	Positive charged surface: 240.333	Negative charged surface: 122.103	Volume: 167.125
Hydrophobic surface: 162.926	Hydrophilic surface: 199.51

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

MMs02437938
NCID-ZINC05082162