MMsINC Database Search


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MMsINC code: MMs01737310

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2)CC=C

InChI:

InChI=1/C17H17N3O2/c1-2-7-19-10-16(21)20-9-14-12(8-15(20)17(19)22)11-5-3-4-6-13(11)18-14/h2-6,15,18H,1,7-10H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3318 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -2.76336	SlogP: 1.71577	Reactive groups: 0

Topological Properties
Globularity: 0.0531778	Sterimol/B1: 2.23945	Sterimol/B2: 2.83375	Sterimol/B3: 3.97885
Sterimol/B4: 7.40729	Sterimol/L: 14.9921

Surface and Volume Properties
Accessible surface: 518.849	Positive charged surface: 327.75	Negative charged surface: 185.443	Volume: 280.75
Hydrophobic surface: 358.993	Hydrophilic surface: 159.856

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.