MMsINC Database Search


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MMsINC code: MMs02705727

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(C(CC)C)c1ccc(cc1)C(=O)NNC(=O)c1ccncc1

InChI:

InChI=1/C17H19N3O3/c1-3-12(2)23-15-6-4-13(5-7-15)16(21)19-20-17(22)14-8-10-18-11-9-14/h4-12H,3H2,1-2H3,(H,19,21)(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7553 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -3.23183	SlogP: 2.3337	Reactive groups: 0

Topological Properties
Globularity: 0.0247843	Sterimol/B1: 2.32132	Sterimol/B2: 2.47021	Sterimol/B3: 5.08206
Sterimol/B4: 5.10539	Sterimol/L: 19.2478

Surface and Volume Properties
Accessible surface: 588.106	Positive charged surface: 378.808	Negative charged surface: 209.299	Volume: 303.625
Hydrophobic surface: 430.942	Hydrophilic surface: 157.164

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.