MMsINC Database Search


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MMsINC code: MMs03189408

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)=56.8759 kcal/mol

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

Topological Properties
Globularity: 0.0940159	Sterimol/B1: 2.44768	Sterimol/B2: 3	Sterimol/B3: 3.35813
Sterimol/B4: 6.39454	Sterimol/L: 12.9574

Surface and Volume Properties
Accessible surface: 414.816	Positive charged surface: 256.317	Negative charged surface: 158.499	Volume: 200.375
Hydrophobic surface: 151.863	Hydrophilic surface: 262.953

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:

MMs03189407
PUBCHEM-ZINC05012543