MMsINC Database Search


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MMsINC code: MMs02587270

Type: Neutral
Formula: C₁₅H₁₉N₃O₄

SMILES:

Oc1ccccc1C1NN(C2C1C(=O)N(CCOC)C2=O)C

InChI:

InChI=1/C15H19N3O4/c1-17-13-11(14(20)18(15(13)21)7-8-22-2)12(16-17)9-5-3-4-6-10(9)19/h3-6,11-13,16,19H,7-8H2,1-2H3/t11-,12+,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4802 kcal/mol

Physical Properties
Molecular Weight: 305.334 g/mol	logS: -1.00542	SlogP: -0.0212	Reactive groups: 0

Topological Properties
Globularity: 0.393819	Sterimol/B1: 2.27833	Sterimol/B2: 3.33053	Sterimol/B3: 5.34464
Sterimol/B4: 8.60747	Sterimol/L: 11.1681

Surface and Volume Properties
Accessible surface: 503.243	Positive charged surface: 377	Negative charged surface: 126.243	Volume: 281.125
Hydrophobic surface: 384.194	Hydrophilic surface: 119.049

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.