MMsINC Database Search


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MMsINC code: MMs03912916

Type: Neutral
Formula: C₁₇H₁₄N₄O

SMILES:

Oc1ccc(Nc2c3c(nc4c2cccc4)n[nH]c3C)cc1

InChI:

InChI=1/C17H14N4O/c1-10-15-16(18-11-6-8-12(22)9-7-11)13-4-2-3-5-14(13)19-17(15)21-20-10/h2-9,22H,1H3,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.431 kcal/mol

Physical Properties
Molecular Weight: 290.326 g/mol	logS: -5.06496	SlogP: 3.86872	Reactive groups: 0

Topological Properties
Globularity: 0.166912	Sterimol/B1: 2.86624	Sterimol/B2: 3.13244	Sterimol/B3: 4.57293
Sterimol/B4: 8.4319	Sterimol/L: 12.8888

Surface and Volume Properties
Accessible surface: 500.905	Positive charged surface: 291.054	Negative charged surface: 203.879	Volume: 273.625
Hydrophobic surface: 332.124	Hydrophilic surface: 168.781

Pharmacophoric Properties
Hydrogen bond donors: 4	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.