MMsINC Database Search


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MMsINC code: MMs01740725

Type: Neutral
Formula: C₁₆H₁₂N₄O

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cccc1)Cc1ncccc1

InChI:

InChI=1/C16H12N4O/c21-16-15-14(12-6-1-2-7-13(12)19-15)18-10-20(16)9-11-5-3-4-8-17-11/h1-8,10,19H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4584 kcal/mol

Physical Properties
Molecular Weight: 276.299 g/mol	logS: -3.08724	SlogP: 3.1451	Reactive groups: 0

Topological Properties
Globularity: 0.0915655	Sterimol/B1: 2.98287	Sterimol/B2: 3.05619	Sterimol/B3: 4.76111
Sterimol/B4: 5.07235	Sterimol/L: 14.9905

Surface and Volume Properties
Accessible surface: 502.078	Positive charged surface: 306.133	Negative charged surface: 190.102	Volume: 257.5
Hydrophobic surface: 389.628	Hydrophilic surface: 112.45

Pharmacophoric Properties
Hydrogen bond donors: 1	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.