MMsINC Database Search


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MMsINC code: MMs02629574

Type: Neutral
Formula: C₁₆H₁₄N₄O₂

SMILES:

Oc1ccccc1\C=N\NC(=O)Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H14N4O2/c21-14-8-4-1-5-11(14)10-17-20-16(22)9-15-18-12-6-2-3-7-13(12)19-15/h1-8,10,21H,9H2,(H,18,19)(H,20,22)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5177 kcal/mol

Physical Properties
Molecular Weight: 294.314 g/mol	logS: -3.48919	SlogP: 1.96127	Reactive groups: 0

Topological Properties
Globularity: 0.0231522	Sterimol/B1: 3.24408	Sterimol/B2: 3.34121	Sterimol/B3: 4.20715
Sterimol/B4: 4.42582	Sterimol/L: 18.4616

Surface and Volume Properties
Accessible surface: 556.121	Positive charged surface: 347.118	Negative charged surface: 209.003	Volume: 275.625
Hydrophobic surface: 406.406	Hydrophilic surface: 149.715

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: no related molecules available.