MMsINC Database Search


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MMsINC code: MMs03782105

Type: Neutral
Formula: C₁₀H₁₅N₃O₅

SMILES:

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

InChI:

InChI=1/C10H15N3O5/c11-6-1-8(18-7(6)4-15)13-2-5(3-14)9(16)12-10(13)17/h2,6-8,14-15H,1,3-4,11H2,(H,12,16,17)/t6-,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.9415 kcal/mol

Physical Properties
Molecular Weight: 257.246 g/mol	logS: 0.02309	SlogP: -2.151	Reactive groups: 0

Topological Properties
Globularity: 0.136952	Sterimol/B1: 3.36725	Sterimol/B2: 3.65837	Sterimol/B3: 3.79368
Sterimol/B4: 4.37209	Sterimol/L: 12.6718

Surface and Volume Properties
Accessible surface: 449.392	Positive charged surface: 325.806	Negative charged surface: 123.586	Volume: 218.875
Hydrophobic surface: 177.688	Hydrophilic surface: 271.704

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03782106
PUBCHEM-ZINC06524032