MMsINC Database Search


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MMsINC code: MMs03781503

Type: Neutral
Formula: C₁₀H₁₅N₃O₄

SMILES:

O=C1NC(=O)N(C=C1C)CCC(NC=O)CO

InChI:

InChI=1/C10H15N3O4/c1-7-4-13(10(17)12-9(7)16)3-2-8(5-14)11-6-15/h4,6,8,14H,2-3,5H2,1H3,(H,11,15)(H,12,16,17)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.50858 kcal/mol

Physical Properties
Molecular Weight: 241.247 g/mol	logS: -0.39209	SlogP: -1.061	Reactive groups: 0

Topological Properties
Globularity: 0.132384	Sterimol/B1: 2.21144	Sterimol/B2: 3.84101	Sterimol/B3: 3.98567
Sterimol/B4: 6.10063	Sterimol/L: 13.0409

Surface and Volume Properties
Accessible surface: 453.553	Positive charged surface: 312.35	Negative charged surface: 141.204	Volume: 218.75
Hydrophobic surface: 222.545	Hydrophilic surface: 231.008

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.