MMsINC Database Search


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MMsINC code: MMs00411438

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

Oc1c(\C=N\Nc2ccccc2)c(cnc1C)CO

InChI:

InChI=1/C14H15N3O2/c1-10-14(19)13(11(9-18)7-15-10)8-16-17-12-5-3-2-4-6-12/h2-8,17-19H,9H2,1H3/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9715 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -1.47123	SlogP: 2.30032	Reactive groups: 0

Topological Properties
Globularity: 0.00904822	Sterimol/B1: 1.969	Sterimol/B2: 2.4501	Sterimol/B3: 2.51636
Sterimol/B4: 8.35957	Sterimol/L: 14.5847

Surface and Volume Properties
Accessible surface: 496.419	Positive charged surface: 339.062	Negative charged surface: 157.356	Volume: 252.75
Hydrophobic surface: 369.609	Hydrophilic surface: 126.81

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.