MMsINC Database Search


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MMsINC code: MMs02140264

Type: Neutral
Formula: C₁₄H₁₄N₄O₂

SMILES:

O=C(NNC(=O)c1ccccc1N)c1ccccc1N

InChI:

InChI=1/C14H14N4O2/c15-11-7-3-1-5-9(11)13(19)17-18-14(20)10-6-2-4-8-12(10)16/h1-8H,15-16H2,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.479 kcal/mol

Physical Properties
Molecular Weight: 270.292 g/mol	logS: -3.02516	SlogP: 0.9258	Reactive groups: 0

Topological Properties
Globularity: 0.00153838	Sterimol/B1: 2.09946	Sterimol/B2: 2.34503	Sterimol/B3: 2.54762
Sterimol/B4: 6.20568	Sterimol/L: 16.297

Surface and Volume Properties
Accessible surface: 501.261	Positive charged surface: 291.26	Negative charged surface: 210	Volume: 251.25
Hydrophobic surface: 323.345	Hydrophilic surface: 177.916

Pharmacophoric Properties
Hydrogen bond donors: 4	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.