MMsINC Database Search


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MMsINC code: MMs01287633

Type: Neutral
Formula: C₁₆H₁₄N₄O

SMILES:

O=C(NNC(=C)c1ccncc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H14N4O/c1-11(12-6-8-17-9-7-12)19-20-16(21)14-10-18-15-5-3-2-4-13(14)15/h2-10,18-19H,1H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2452 kcal/mol

Physical Properties
Molecular Weight: 278.315 g/mol	logS: -2.58974	SlogP: 2.4682	Reactive groups: 1

Topological Properties
Globularity: 1.23757e-06	Sterimol/B1: 2.09972	Sterimol/B2: 2.1081	Sterimol/B3: 2.2029
Sterimol/B4: 6.52888	Sterimol/L: 17.5327

Surface and Volume Properties
Accessible surface: 515.641	Positive charged surface: 292.024	Negative charged surface: 217.619	Volume: 267.875
Hydrophobic surface: 367.16	Hydrophilic surface: 148.481

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.