MMsINC Database Search


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MMsINC code: MMs02669338

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(Nc1ccc(cc1)C)c1cnn(c1C)-c1ccccc1

InChI:

InChI=1/C18H17N3O/c1-13-8-10-15(11-9-13)20-18(22)17-12-19-21(14(17)2)16-6-4-3-5-7-16/h3-12H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0873 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.29609	SlogP: 3.74144	Reactive groups: 0

Topological Properties
Globularity: 0.0268739	Sterimol/B1: 2.77523	Sterimol/B2: 2.80957	Sterimol/B3: 3.13317
Sterimol/B4: 5.14796	Sterimol/L: 18.5022

Surface and Volume Properties
Accessible surface: 553.553	Positive charged surface: 321.177	Negative charged surface: 232.376	Volume: 292.125
Hydrophobic surface: 500.82	Hydrophilic surface: 52.733

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