MMsINC Database Search


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MMsINC code: MMs00341255

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O(CCn1nnc2c1cccc2)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2238 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -3.05586	SlogP: 3.08512	Reactive groups: 0

Topological Properties
Globularity: 0.0901674	Sterimol/B1: 1.98613	Sterimol/B2: 3.81462	Sterimol/B3: 4.78109
Sterimol/B4: 6.69983	Sterimol/L: 15.0443

Surface and Volume Properties
Accessible surface: 496.757	Positive charged surface: 278.671	Negative charged surface: 218.086	Volume: 251.125
Hydrophobic surface: 436.634	Hydrophilic surface: 60.123

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.