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MMsINC code: MMs01096152

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

Oc1ccccc1\C=N\NC(=O)CCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H16N4O2/c22-15-8-4-1-5-12(15)11-18-21-17(23)10-9-16-19-13-6-2-3-7-14(13)20-16/h1-8,11,22H,9-10H2,(H,19,20)(H,21,23)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1888 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -3.37111	SlogP: 2.35137	Reactive groups: 0

Topological Properties
Globularity: 0.0169913	Sterimol/B1: 2.68655	Sterimol/B2: 2.90792	Sterimol/B3: 3.44848
Sterimol/B4: 4.70427	Sterimol/L: 20.527

Surface and Volume Properties
Accessible surface: 585.322	Positive charged surface: 371.483	Negative charged surface: 213.839	Volume: 293.25
Hydrophobic surface: 431.446	Hydrophilic surface: 153.876

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.