MMsINC Database Search


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MMsINC code: MMs02212003

Type: Neutral
Formula: C₁₇H₁₈N₄O₃

SMILES:

O(C)c1ccc(cc1)/C(=N\NC(=O)CNC(=O)c1cccnc1)/C

InChI:

InChI=1/C17H18N4O3/c1-12(13-5-7-15(24-2)8-6-13)20-21-16(22)11-19-17(23)14-4-3-9-18-10-14/h3-10H,11H2,1-2H3,(H,19,23)(H,21,22)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.008 kcal/mol

Physical Properties
Molecular Weight: 326.356 g/mol	logS: -2.80912	SlogP: 1.3604	Reactive groups: 0

Topological Properties
Globularity: 0.00375073	Sterimol/B1: 1.969	Sterimol/B2: 2.37583	Sterimol/B3: 2.51206
Sterimol/B4: 6.95707	Sterimol/L: 21.5377

Surface and Volume Properties
Accessible surface: 607.177	Positive charged surface: 407.76	Negative charged surface: 199.416	Volume: 312
Hydrophobic surface: 471.773	Hydrophilic surface: 135.404

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.