MMsINC Database Search


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MMsINC code: MMs01302116

Type: Neutral
Formula: C₁₆H₁₄N₄O

SMILES:

O=C(NN)c1cn(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C16H14N4O/c17-18-16(21)14-11-20(13-9-5-2-6-10-13)19-15(14)12-7-3-1-4-8-12/h1-11H,17H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.564 kcal/mol

Physical Properties
Molecular Weight: 278.315 g/mol	logS: -4.16602	SlogP: 2.1428	Reactive groups: 0

Topological Properties
Globularity: 0.0199489	Sterimol/B1: 2.74038	Sterimol/B2: 2.77328	Sterimol/B3: 3.04178
Sterimol/B4: 8.86619	Sterimol/L: 15.0977

Surface and Volume Properties
Accessible surface: 520.2	Positive charged surface: 277.761	Negative charged surface: 242.439	Volume: 268.125
Hydrophobic surface: 375.537	Hydrophilic surface: 144.663

Pharmacophoric Properties
Hydrogen bond donors: 2	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.