MMsINC Database Search


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MMsINC code: MMs02473263

Type: Neutral
Formula: C₁₆H₁₂N₄O

SMILES:

O=C1N(C(=Nc2c1cccc2)C)c1n[nH]c2c1cccc2

InChI:

InChI=1/C16H12N4O/c1-10-17-13-8-4-3-7-12(13)16(21)20(10)15-11-6-2-5-9-14(11)18-19-15/h2-9H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4869 kcal/mol

Physical Properties
Molecular Weight: 276.299 g/mol	logS: -4.51066	SlogP: 3.2732	Reactive groups: 0

Topological Properties
Globularity: 0.122359	Sterimol/B1: 2.29213	Sterimol/B2: 3.82646	Sterimol/B3: 4.43175
Sterimol/B4: 6.59415	Sterimol/L: 14.6843

Surface and Volume Properties
Accessible surface: 487.121	Positive charged surface: 264.211	Negative charged surface: 221.329	Volume: 257.125
Hydrophobic surface: 385.737	Hydrophilic surface: 101.384

Pharmacophoric Properties
Hydrogen bond donors: 2	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.