MMsINC Database Search


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MMsINC code: MMs00123996

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(Nc1cccc(-c2[nH]c3c(n2)cccc3)c1C)CC

InChI:

InChI=1/C17H17N3O/c1-3-16(21)18-13-10-6-7-12(11(13)2)17-19-14-8-4-5-9-15(14)20-17/h4-10H,3H2,1-2H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9607 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -5.06193	SlogP: 3.88682	Reactive groups: 0

Topological Properties
Globularity: 0.0105413	Sterimol/B1: 2.5285	Sterimol/B2: 2.99158	Sterimol/B3: 3.82763
Sterimol/B4: 5.74106	Sterimol/L: 17.7889

Surface and Volume Properties
Accessible surface: 531.283	Positive charged surface: 333.194	Negative charged surface: 198.089	Volume: 275.5
Hydrophobic surface: 452.541	Hydrophilic surface: 78.742

Pharmacophoric Properties
Hydrogen bond donors: 3	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.