MMsINC Database Search


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MMsINC code: MMs03075830

Type: Neutral
Formula: C₁₀H₁₃N₃O₄

SMILES:

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

InChI:

InChI=1/C10H13N3O4/c1-5-8(15)6(4-14)17-9(5)13-3-2-7(11)12-10(13)16/h2-3,6,8-9,14-15H,1,4H2,(H2,11,12,16)/t6-,8+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1733 kcal/mol

Physical Properties
Molecular Weight: 239.231 g/mol	logS: -0.78077	SlogP: -1.0728	Reactive groups: 0

Topological Properties
Globularity: 0.130911	Sterimol/B1: 2.12409	Sterimol/B2: 2.84174	Sterimol/B3: 3.9899
Sterimol/B4: 7.04984	Sterimol/L: 12.5317

Surface and Volume Properties
Accessible surface: 430.948	Positive charged surface: 281.725	Negative charged surface: 149.222	Volume: 209.375
Hydrophobic surface: 174.68	Hydrophilic surface: 256.268

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.