MMsINC Database Search


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MMsINC code: MMs01299319

Type: Neutral
Formula: C₁₆H₁₂N₄O

SMILES:

O=C(Nc1cnc(nc1)-c1ccccc1)c1cccnc1

InChI:

InChI=1/C16H12N4O/c21-16(13-7-4-8-17-9-13)20-14-10-18-15(19-11-14)12-5-2-1-3-6-12/h1-11H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4224 kcal/mol

Physical Properties
Molecular Weight: 276.299 g/mol	logS: -3.68525	SlogP: 2.7909	Reactive groups: 0

Topological Properties
Globularity: 0.0078776	Sterimol/B1: 2.53355	Sterimol/B2: 2.55857	Sterimol/B3: 3.52697
Sterimol/B4: 4.43922	Sterimol/L: 18.3276

Surface and Volume Properties
Accessible surface: 515.148	Positive charged surface: 337.624	Negative charged surface: 172.118	Volume: 263.125
Hydrophobic surface: 438.41	Hydrophilic surface: 76.738

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.