MMsINC Database Search


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MMsINC code: MMs03189406

Type: Ionized
Formula: C₉H₁₁N₄O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1cnc(C#N)c1N

InChI:

InChI=1/C9H11N4O4/c10-1-4-8(11)13(3-12-4)9-7(16)6(15)5(2-14)17-9/h3,5-7,9,14-15H,2,11H2/q-1/t5-,6+,7+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7694 kcal/mol

Physical Properties
Molecular Weight: 239.211 g/mol	logS: -0.05521	SlogP: -1.51782	Reactive groups: 0

Topological Properties
Globularity: 0.0647486	Sterimol/B1: 2.21706	Sterimol/B2: 2.99239	Sterimol/B3: 2.99521
Sterimol/B4: 6.46254	Sterimol/L: 13.715

Surface and Volume Properties
Accessible surface: 415.403	Positive charged surface: 261.241	Negative charged surface: 154.162	Volume: 202.25
Hydrophobic surface: 166.205	Hydrophilic surface: 249.198

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03189405
PUBCHEM-ZINC05012542