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BACHEM-ZINC01589278

MMsINC code: MMs00482389

Type: Neutral
Formula: C₁₅H₁₈N₄O₄

SMILES:

Oc1ccc(cc1)CC(NC(=O)C(N)Cc1nc[nH]c1)C(O)=O

InChI:

InChI=1/C15H18N4O4/c16-12(6-10-7-17-8-18-10)14(21)19-13(15(22)23)5-9-1-3-11(20)4-2-9/h1-4,7-8,12-13,20H,5-6,16H2,(H,17,18)(H,19,21)(H,22,23)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9641 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 318.333 g/mol	logS: -1.50424	SlogP: -0.20286	Reactive groups: 0

Topological Properties
Globularity: 0.0880193	Sterimol/B1: 2.40588	Sterimol/B2: 4.40735	Sterimol/B3: 5.10348
Sterimol/B4: 7.56642	Sterimol/L: 15.0787

Surface and Volume Properties
Accessible surface: 562.367	Positive charged surface: 370.948	Negative charged surface: 191.418	Volume: 291.25
Hydrophobic surface: 287.738	Hydrophilic surface: 274.629

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