MMsINC Database Search


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MMsINC code: MMs00803013

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

o1nc(nc1CNC(=O)Nc1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C17H16N4O2/c1-12-7-9-14(10-8-12)19-17(22)18-11-15-20-16(21-23-15)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3676 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -5.46886	SlogP: 3.63312	Reactive groups: 0

Topological Properties
Globularity: 0.0356691	Sterimol/B1: 3.42331	Sterimol/B2: 3.73377	Sterimol/B3: 3.79447
Sterimol/B4: 4.57795	Sterimol/L: 20.1239

Surface and Volume Properties
Accessible surface: 585.406	Positive charged surface: 337.728	Negative charged surface: 247.678	Volume: 293.5
Hydrophobic surface: 461.679	Hydrophilic surface: 123.727

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.