MMsINC Database Search


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MMsINC code: MMs03458814

Type: Neutral
Formula: C₁₀H₁₂N₄O₄

SMILES:

O1CC(n2c3NC=NC(=O)c3nc2)C(O)C1CO

InChI:

InChI=1/C10H12N4O4/c15-1-6-8(16)5(2-18-6)14-4-13-7-9(14)11-3-12-10(7)17/h3-6,8,15-16H,1-2H2,(H,11,12,17)/t5-,6+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0219 kcal/mol

Physical Properties
Molecular Weight: 252.23 g/mol	logS: -0.93654	SlogP: -1.1343	Reactive groups: 0

Topological Properties
Globularity: 0.100501	Sterimol/B1: 2.51512	Sterimol/B2: 3.00997	Sterimol/B3: 4.27122
Sterimol/B4: 5.69354	Sterimol/L: 14.0792

Surface and Volume Properties
Accessible surface: 433.365	Positive charged surface: 314.135	Negative charged surface: 119.23	Volume: 211.875
Hydrophobic surface: 193.154	Hydrophilic surface: 240.211

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.