MMsINC Database Search


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MMsINC code: MMs03779607

Type: Neutral
Formula: C₁₁H₁₅N₃O₄

SMILES:

O=C1NC(=O)N(C=C1C)C1CC(N(C1)C=O)CO

InChI:

InChI=1/C11H15N3O4/c1-7-3-14(11(18)12-10(7)17)8-2-9(5-15)13(4-8)6-16/h3,6,8-9,15H,2,4-5H2,1H3,(H,12,17,18)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6483 kcal/mol

Physical Properties
Molecular Weight: 253.258 g/mol	logS: -0.43494	SlogP: -0.9664	Reactive groups: 0

Topological Properties
Globularity: 0.111945	Sterimol/B1: 3.02751	Sterimol/B2: 3.16506	Sterimol/B3: 4.45435
Sterimol/B4: 4.61937	Sterimol/L: 13.7393

Surface and Volume Properties
Accessible surface: 446.764	Positive charged surface: 310.895	Negative charged surface: 135.869	Volume: 226.375
Hydrophobic surface: 247.468	Hydrophilic surface: 199.296

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.