MMsINC Database Search


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MMsINC code: MMs00854142

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O1CCN(CC1)c1nc(nc2c1cccc2)-c1ccccc1O

InChI:

InChI=1/C18H17N3O2/c22-16-8-4-2-6-14(16)17-19-15-7-3-1-5-13(15)18(20-17)21-9-11-23-12-10-21/h1-8,22H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.198 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.98828	SlogP: 2.839	Reactive groups: 0

Topological Properties
Globularity: 0.0778661	Sterimol/B1: 3.28319	Sterimol/B2: 3.53741	Sterimol/B3: 3.62087
Sterimol/B4: 8.63236	Sterimol/L: 13.3667

Surface and Volume Properties
Accessible surface: 536.141	Positive charged surface: 359.034	Negative charged surface: 168.405	Volume: 293.375
Hydrophobic surface: 454.248	Hydrophilic surface: 81.893

Pharmacophoric Properties
Hydrogen bond donors: 1	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.