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MMsINC code: MMs01191280

Type: Neutral
Formula: C₁₅H₁₉N₃O₄

SMILES:

O(CC(=O)NC(C)c1nc2cc(ccc2n1CC)C(O)=O)C

InChI:

InChI=1/C15H19N3O4/c1-4-18-12-6-5-10(15(20)21)7-11(12)17-14(18)9(2)16-13(19)8-22-3/h5-7,9H,4,8H2,1-3H3,(H,16,19)(H,20,21)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5251 kcal/mol

Physical Properties
Molecular Weight: 305.334 g/mol	logS: -2.443	SlogP: 1.9399	Reactive groups: 0

Topological Properties
Globularity: 0.0731169	Sterimol/B1: 2.44547	Sterimol/B2: 3.32996	Sterimol/B3: 4.26327
Sterimol/B4: 8.85964	Sterimol/L: 17.55

Surface and Volume Properties
Accessible surface: 562.611	Positive charged surface: 383.316	Negative charged surface: 179.295	Volume: 287.875
Hydrophobic surface: 349.182	Hydrophilic surface: 213.429

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

MMs01191281
COMGENEX-ZINC06711166