MMsINC Database Search


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MMsINC code: MMs01393690

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(N1CCc2c(C1)cccc2)c1n[nH]c2c1cccc2

InChI:

InChI=1/C17H15N3O/c21-17(16-14-7-3-4-8-15(14)18-19-16)20-10-9-12-5-1-2-6-13(12)11-20/h1-8H,9-11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7921 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -3.81243	SlogP: 3.02777	Reactive groups: 0

Topological Properties
Globularity: 0.054393	Sterimol/B1: 2.097	Sterimol/B2: 3.56364	Sterimol/B3: 4.50236
Sterimol/B4: 5.51516	Sterimol/L: 15.4754

Surface and Volume Properties
Accessible surface: 501.4	Positive charged surface: 303.944	Negative charged surface: 191.891	Volume: 267.625
Hydrophobic surface: 422.633	Hydrophilic surface: 78.767

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.