MMsINC Database Search


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MMsINC code: MMs00633184

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NC(C)c1ccccc1)C

InChI:

InChI=1/C18H17N3O2/c1-12(13-8-4-3-5-9-13)19-17(22)16-14-10-6-7-11-15(14)18(23)21(2)20-16/h3-12H,1-2H3,(H,19,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6426 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.35314	SlogP: 2.4492	Reactive groups: 0

Topological Properties
Globularity: 0.0558631	Sterimol/B1: 2.15013	Sterimol/B2: 3.24369	Sterimol/B3: 5.1353
Sterimol/B4: 7.32707	Sterimol/L: 15.8237

Surface and Volume Properties
Accessible surface: 556.75	Positive charged surface: 340.503	Negative charged surface: 216.247	Volume: 297.625
Hydrophobic surface: 459.863	Hydrophilic surface: 96.887

Pharmacophoric Properties
Hydrogen bond donors: 1	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.