MMsINC Database Search


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MMsINC code: MMs02626455

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C1CCC(Nc2ccc(cc2)C2=NNC(=O)CC2C)=C1C

InChI:

InChI=1/C17H19N3O2/c1-10-9-16(22)19-20-17(10)12-3-5-13(6-4-12)18-14-7-8-15(21)11(14)2/h3-6,10,18H,7-9H2,1-2H3,(H,19,22)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2342 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -2.81231	SlogP: 2.5955	Reactive groups: 1

Topological Properties
Globularity: 0.0636068	Sterimol/B1: 2.22143	Sterimol/B2: 3.29756	Sterimol/B3: 3.85857
Sterimol/B4: 6.27366	Sterimol/L: 16.4296

Surface and Volume Properties
Accessible surface: 539.063	Positive charged surface: 333.637	Negative charged surface: 205.426	Volume: 286.375
Hydrophobic surface: 358.525	Hydrophilic surface: 180.538

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.