MMsINC Database Search


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MMsINC code: MMs01058191

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O=C1N(C=C(NC(=O)Nc2nc(ccc2)C)c2c1cccc2)C

InChI:

InChI=1/C17H16N4O2/c1-11-6-5-9-15(18-11)20-17(23)19-14-10-21(2)16(22)13-8-4-3-7-12(13)14/h3-10H,1-2H3,(H2,18,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7612 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -3.0897	SlogP: 2.59572	Reactive groups: 0

Topological Properties
Globularity: 0.0985425	Sterimol/B1: 2.49528	Sterimol/B2: 4.17399	Sterimol/B3: 5.2838
Sterimol/B4: 6.0651	Sterimol/L: 14.8239

Surface and Volume Properties
Accessible surface: 556.083	Positive charged surface: 361.326	Negative charged surface: 194.758	Volume: 289.75
Hydrophobic surface: 451.599	Hydrophilic surface: 104.484

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.