MMsINC Database Search


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MMsINC code: MMs01860874

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

o1c2c(nc(nc2NCCO)-c2ccccc2)c2c1cccc2

InChI:

InChI=1/C18H15N3O2/c22-11-10-19-18-16-15(13-8-4-5-9-14(13)23-16)20-17(21-18)12-6-2-1-3-7-12/h1-9,22H,10-11H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8642 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -6.13939	SlogP: 3.4472	Reactive groups: 0

Topological Properties
Globularity: 0.0124989	Sterimol/B1: 2.56799	Sterimol/B2: 2.75532	Sterimol/B3: 3.21433
Sterimol/B4: 10.582	Sterimol/L: 15.1557

Surface and Volume Properties
Accessible surface: 556.06	Positive charged surface: 344.649	Negative charged surface: 200.862	Volume: 292.75
Hydrophobic surface: 445.82	Hydrophilic surface: 110.24

Pharmacophoric Properties
Hydrogen bond donors: 2	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.