MMsINC Database Search


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MMsINC code: MMs01414272

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(N1CCc2c(C1)cccc2)c1cc2nc[nH]c2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6279 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -3.79649	SlogP: 3.02777	Reactive groups: 0

Topological Properties
Globularity: 0.0846472	Sterimol/B1: 2.74765	Sterimol/B2: 3.35064	Sterimol/B3: 4.27719
Sterimol/B4: 6.78887	Sterimol/L: 13.8807

Surface and Volume Properties
Accessible surface: 504.591	Positive charged surface: 318.56	Negative charged surface: 186.031	Volume: 266.25
Hydrophobic surface: 417.352	Hydrophilic surface: 87.239

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.