MMsINC Database Search


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MMsINC code: MMs02356068

Type: Neutral
Formula: C₁₁H₁₅N₃O₄

SMILES:

OC(=O)C(N(CCC#N)CCC#N)CCC(O)=O

InChI:

InChI=1/C11H15N3O4/c12-5-1-7-14(8-2-6-13)9(11(17)18)3-4-10(15)16/h9H,1-4,7-8H2,(H,15,16)(H,17,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0219 kcal/mol

Physical Properties
Molecular Weight: 253.258 g/mol	logS: -0.08238	SlogP: 0.433768	Reactive groups: 0

Topological Properties
Globularity: 0.721834	Sterimol/B1: 3.55181	Sterimol/B2: 3.9701	Sterimol/B3: 6.94435
Sterimol/B4: 7.7898	Sterimol/L: 10.1921

Surface and Volume Properties
Accessible surface: 472.573	Positive charged surface: 280.467	Negative charged surface: 192.106	Volume: 232
Hydrophobic surface: 128.146	Hydrophilic surface: 344.427

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

MMs02356069
NCID-ZINC01733675