MMsINC Database Search


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MMsINC code: MMs00505463

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2c(nc1)cccc2)CC

InChI:

InChI=1/C17H15N3O/c1-2-17(21)19-13-7-5-6-12(10-13)16-11-18-14-8-3-4-9-15(14)20-16/h3-11H,2H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8057 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -3.49048	SlogP: 3.6453	Reactive groups: 0

Topological Properties
Globularity: 0.0136133	Sterimol/B1: 2.16147	Sterimol/B2: 2.56421	Sterimol/B3: 3.21339
Sterimol/B4: 9.13079	Sterimol/L: 14.8571

Surface and Volume Properties
Accessible surface: 532.647	Positive charged surface: 329.988	Negative charged surface: 196.981	Volume: 273
Hydrophobic surface: 424.145	Hydrophilic surface: 108.502

Pharmacophoric Properties
Hydrogen bond donors: 1	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.