MMsINC Database Search


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MMsINC code: MMs03471386

Type: Neutral
Formula: C₁₀H₁₅N₃O₄

SMILES:

O=C1N2N(CCCC2C(O)=O)C(=O)CCC1N

InChI:

InChI=1/C10H15N3O4/c11-6-3-4-8(14)12-5-1-2-7(10(16)17)13(12)9(6)15/h6-7H,1-5,11H2,(H,16,17)/t6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.487 kcal/mol

Physical Properties
Molecular Weight: 241.247 g/mol	logS: -0.30773	SlogP: -1.0733	Reactive groups: 0

Topological Properties
Globularity: 0.221113	Sterimol/B1: 2.75521	Sterimol/B2: 3.31873	Sterimol/B3: 3.662
Sterimol/B4: 6.53459	Sterimol/L: 10.4469

Surface and Volume Properties
Accessible surface: 406.342	Positive charged surface: 285.626	Negative charged surface: 120.716	Volume: 206.5
Hydrophobic surface: 221.591	Hydrophilic surface: 184.751

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.