MMsINC Database Search


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MMsINC code: MMs03189409

Type: Neutral
Formula: C₉H₁₂N₄O₄

SMILES:

O1C(CO)C(O)C(O)C1n1cnc(C#N)c1N

InChI:

InChI=1/C9H12N4O4/c10-1-4-8(11)13(3-12-4)9-7(16)6(15)5(2-14)17-9/h3,5-7,9,14-16H,2,11H2/t5-,6+,7-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.258 kcal/mol

Physical Properties
Molecular Weight: 240.219 g/mol	logS: 0.01631	SlogP: -1.95602	Reactive groups: 0

Topological Properties
Globularity: 0.106413	Sterimol/B1: 2.27741	Sterimol/B2: 3.0343	Sterimol/B3: 3.62613
Sterimol/B4: 5.57526	Sterimol/L: 13.1062

Surface and Volume Properties
Accessible surface: 414.503	Positive charged surface: 283.523	Negative charged surface: 130.98	Volume: 205.25
Hydrophobic surface: 125.897	Hydrophilic surface: 288.606

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.