MMsINC Database Search


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MMsINC code: MMs00658275

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O(Cc1nc2c(n1CC)cccc2)c1c2ncccc2ccc1

InChI:

InChI=1/C19H17N3O/c1-2-22-16-10-4-3-9-15(16)21-18(22)13-23-17-11-5-7-14-8-6-12-20-19(14)17/h3-12H,2,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8546 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -4.26444	SlogP: 4.7162	Reactive groups: 0

Topological Properties
Globularity: 0.128323	Sterimol/B1: 2.53711	Sterimol/B2: 4.5057	Sterimol/B3: 5.43882
Sterimol/B4: 7.13265	Sterimol/L: 16.1215

Surface and Volume Properties
Accessible surface: 552.939	Positive charged surface: 340.818	Negative charged surface: 207.49	Volume: 301.5
Hydrophobic surface: 483.261	Hydrophilic surface: 69.678

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.