MMsINC Database Search


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MMsINC code: MMs01740988

Type: Neutral
Formula: C₁₆H₁₂N₄O

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cccc1)Cc1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2162 kcal/mol

Physical Properties
Molecular Weight: 276.299 g/mol	logS: -2.93432	SlogP: 3.1451	Reactive groups: 0

Topological Properties
Globularity: 0.082214	Sterimol/B1: 2.97538	Sterimol/B2: 3.11282	Sterimol/B3: 4.32353
Sterimol/B4: 4.83318	Sterimol/L: 14.722

Surface and Volume Properties
Accessible surface: 496.214	Positive charged surface: 317.257	Negative charged surface: 173.114	Volume: 256.875
Hydrophobic surface: 376.377	Hydrophilic surface: 119.837

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.