MMsINC Database Search


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MMsINC code: MMs02141738

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O=C(Nc1ccccc1C)Nc1nccc(c1)CC

InChI:

InChI=1/C15H17N3O/c1-3-12-8-9-16-14(10-12)18-15(19)17-13-7-5-4-6-11(13)2/h4-10H,3H2,1-2H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3591 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -3.45478	SlogP: 3.59639	Reactive groups: 0

Topological Properties
Globularity: 0.0288805	Sterimol/B1: 2.17415	Sterimol/B2: 3.74668	Sterimol/B3: 3.95096
Sterimol/B4: 5.06203	Sterimol/L: 16.3322

Surface and Volume Properties
Accessible surface: 515.589	Positive charged surface: 344.468	Negative charged surface: 171.122	Volume: 258.5
Hydrophobic surface: 422.999	Hydrophilic surface: 92.59

Pharmacophoric Properties
Hydrogen bond donors: 2	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.