MMsINC Database Search


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MMsINC code: MMs02660232

Type: Tautomer
Formula: C₁₇H₂₀N₄O₃

SMILES:

OCC\C(=C(/O)\NNc1ccccc1)\C(=O)NNc1ccccc1

InChI:

InChI=1/C17H20N4O3/c22-12-11-15(16(23)20-18-13-7-3-1-4-8-13)17(24)21-19-14-9-5-2-6-10-14/h1-10,18-20,22-23H,11-12H2,(H,21,24)/b16-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3206 kcal/mol

Physical Properties
Molecular Weight: 328.372 g/mol	logS: -2.31561	SlogP: 1.8984	Reactive groups: 0

Topological Properties
Globularity: 0.0783305	Sterimol/B1: 3.5531	Sterimol/B2: 3.77198	Sterimol/B3: 5.05004
Sterimol/B4: 6.32928	Sterimol/L: 18.6848

Surface and Volume Properties
Accessible surface: 608.31	Positive charged surface: 346.589	Negative charged surface: 261.721	Volume: 313.625
Hydrophobic surface: 455.197	Hydrophilic surface: 153.113

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs02660231
PUBCHEM-ZINC00345837