MMsINC Database Search


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MMsINC code: MMs02320737

Type: Neutral
Formula: C₁₄H₁₄N₄O₂

SMILES:

O=C(Nc1cc(N)ccc1)C(=O)Nc1cc(N)ccc1

InChI:

InChI=1/C14H14N4O2/c15-9-3-1-5-11(7-9)17-13(19)14(20)18-12-6-2-4-10(16)8-12/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)=95.5947 kcal/mol

Physical Properties
Molecular Weight: 270.292 g/mol	logS: -3.02516	SlogP: 1.4282	Reactive groups: 0

Topological Properties
Globularity: 0.00691967	Sterimol/B1: 2.46138	Sterimol/B2: 2.47087	Sterimol/B3: 2.68395
Sterimol/B4: 5.87676	Sterimol/L: 16.468

Surface and Volume Properties
Accessible surface: 513.319	Positive charged surface: 320.307	Negative charged surface: 193.012	Volume: 250.875
Hydrophobic surface: 296.549	Hydrophilic surface: 216.77

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.