MMsINC Database Search


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MMsINC code: MMs03338775

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O=C(Nc1ncc(cc1)C)c1cc(N(C)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6667 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -2.49587	SlogP: 2.70832	Reactive groups: 0

Topological Properties
Globularity: 0.00740693	Sterimol/B1: 2.37999	Sterimol/B2: 2.61234	Sterimol/B3: 3.20372
Sterimol/B4: 5.9568	Sterimol/L: 16.7902

Surface and Volume Properties
Accessible surface: 515.223	Positive charged surface: 366.414	Negative charged surface: 148.809	Volume: 260.875
Hydrophobic surface: 460.626	Hydrophilic surface: 54.597

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.