MMsINC Database Search


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MMsINC code: MMs00588759

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

Oc1ccccc1CNc1nc2c(n1C)cccc2

InChI:

InChI=1/C15H15N3O/c1-18-13-8-4-3-7-12(13)17-15(18)16-10-11-6-2-5-9-14(11)19/h2-9,19H,10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3024 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -3.50274	SlogP: 3.5166	Reactive groups: 0

Topological Properties
Globularity: 0.0740891	Sterimol/B1: 2.00138	Sterimol/B2: 3.61227	Sterimol/B3: 4.18706
Sterimol/B4: 6.81368	Sterimol/L: 15.8703

Surface and Volume Properties
Accessible surface: 496.929	Positive charged surface: 322.174	Negative charged surface: 174.755	Volume: 252.875
Hydrophobic surface: 413.172	Hydrophilic surface: 83.757

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.