MMsINC Database Search


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MMsINC code: MMs01741167

Type: Neutral
Formula: C₁₇H₁₄N₄O₂

SMILES:

O(C)c1cc2c3N=CN(Cc4ncccc4)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C17H14N4O2/c1-23-12-5-6-14-13(8-12)15-16(20-14)17(22)21(10-19-15)9-11-4-2-3-7-18-11/h2-8,10,20H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5932 kcal/mol

Physical Properties
Molecular Weight: 306.325 g/mol	logS: -3.13762	SlogP: 3.1537	Reactive groups: 0

Topological Properties
Globularity: 0.0732218	Sterimol/B1: 2.69551	Sterimol/B2: 3.55384	Sterimol/B3: 4.51202
Sterimol/B4: 5.13417	Sterimol/L: 16.6626

Surface and Volume Properties
Accessible surface: 539.373	Positive charged surface: 364.257	Negative charged surface: 168.457	Volume: 284.25
Hydrophobic surface: 418.393	Hydrophilic surface: 120.98

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.