MMsINC Database Search


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MMsINC code: MMs02482815

Type: Neutral
Formula: C₁₁H₁₇N₃O₄

SMILES:

OC1C(O)C(N2C=CC(=NC2=O)NC)CC1CO

InChI:

InChI=1/C11H17N3O4/c1-12-8-2-3-14(11(18)13-8)7-4-6(5-15)9(16)10(7)17/h2-3,6-7,9-10,15-17H,4-5H2,1H3,(H,12,13,18)/t6-,7+,9+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6208 kcal/mol

Physical Properties
Molecular Weight: 255.274 g/mol	logS: -0.22115	SlogP: -1.3438	Reactive groups: 0

Topological Properties
Globularity: 0.106052	Sterimol/B1: 2.40787	Sterimol/B2: 2.72481	Sterimol/B3: 4.15104
Sterimol/B4: 5.52802	Sterimol/L: 14.4711

Surface and Volume Properties
Accessible surface: 466.334	Positive charged surface: 359.191	Negative charged surface: 107.143	Volume: 228.625
Hydrophobic surface: 272.38	Hydrophilic surface: 193.954

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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: no related molecules available.