MMsINC Database Search


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MMsINC code: MMs02212202

Type: Neutral
Formula: C₁₄H₁₂N₄O₂

SMILES:

O=C(N)c1ccc(N=Nc2ccc(cc2)C(=O)N)cc1

InChI:

InChI=1/C14H12N4O2/c15-13(19)9-1-5-11(6-2-9)17-18-12-7-3-10(4-8-12)14(16)20/h1-8H,(H2,15,19)(H2,16,20)/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.546 kcal/mol

Physical Properties
Molecular Weight: 268.276 g/mol	logS: -3.78192	SlogP: 2.2998	Reactive groups: 0

Topological Properties
Globularity: 2.84306e-07	Sterimol/B1: 2.09771	Sterimol/B2: 2.10238	Sterimol/B3: 2.51077
Sterimol/B4: 5.68993	Sterimol/L: 17.7091

Surface and Volume Properties
Accessible surface: 492.084	Positive charged surface: 268.531	Negative charged surface: 223.554	Volume: 250.75
Hydrophobic surface: 291.739	Hydrophilic surface: 200.345

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.