MMsINC Database Search


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MMsINC code: MMs03018303

Type: Neutral
Formula: C₁₀H₁₂N₄O₄

SMILES:

O1C(CO)C(C#N)C(O)C1N1C=CC(=NC1=O)N

InChI:

InChI=1/C10H12N4O4/c11-3-5-6(4-15)18-9(8(5)16)14-2-1-7(12)13-10(14)17/h1-2,5-6,8-9,15-16H,4H2,(H2,12,13,17)/t5-,6-,8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9891 kcal/mol

Physical Properties
Molecular Weight: 252.23 g/mol	logS: -0.4088	SlogP: -1.48922	Reactive groups: 0

Topological Properties
Globularity: 0.11839	Sterimol/B1: 2.70133	Sterimol/B2: 3.92024	Sterimol/B3: 4.23295
Sterimol/B4: 4.8046	Sterimol/L: 13.1014

Surface and Volume Properties
Accessible surface: 436.94	Positive charged surface: 274.128	Negative charged surface: 162.812	Volume: 214.5
Hydrophobic surface: 154.587	Hydrophilic surface: 282.353

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03018304
PUBCHEM-ZINC03595132