MMsINC Database Search


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MMsINC code: MMs02396534

Type: Neutral
Formula: C₁₇H₁₂N₄O

SMILES:

Oc1n[nH]c2nc(c(nc12)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C17H12N4O/c22-17-15-16(20-21-17)19-14(12-9-5-2-6-10-12)13(18-15)11-7-3-1-4-8-11/h1-10H,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.857 kcal/mol

Physical Properties
Molecular Weight: 288.31 g/mol	logS: -5.09685	SlogP: 3.3925	Reactive groups: 0

Topological Properties
Globularity: 0.0757013	Sterimol/B1: 2.76379	Sterimol/B2: 2.79324	Sterimol/B3: 3.67207
Sterimol/B4: 8.57132	Sterimol/L: 12.8731

Surface and Volume Properties
Accessible surface: 500.138	Positive charged surface: 295.146	Negative charged surface: 200.242	Volume: 268.5
Hydrophobic surface: 331.683	Hydrophilic surface: 168.455

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

MMs02396535
NCID-ZINC04715464