MMsINC Database Search


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MMsINC code: MMs02430642

Type: Neutral
Formula: C₁₀H₁₅N₃O₄

SMILES:

O1C(CO)C(O)CC1N1C(=CC(=NC1=O)N)C

InChI:

InChI=1/C10H15N3O4/c1-5-2-8(11)12-10(16)13(5)9-3-6(15)7(4-14)17-9/h2,6-7,9,14-15H,3-4H2,1H3,(H2,11,12,16)/t6-,7+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2845 kcal/mol

Physical Properties
Molecular Weight: 241.247 g/mol	logS: -0.78288	SlogP: -0.8488	Reactive groups: 0

Topological Properties
Globularity: 0.166327	Sterimol/B1: 2.06257	Sterimol/B2: 3.10654	Sterimol/B3: 5.01546
Sterimol/B4: 6.25533	Sterimol/L: 12.664

Surface and Volume Properties
Accessible surface: 433.138	Positive charged surface: 299.354	Negative charged surface: 133.784	Volume: 212.125
Hydrophobic surface: 205.747	Hydrophilic surface: 227.391

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.