MMsINC Database Search


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MMsINC code: MMs02425769

Type: Neutral
Formula: C₁₅H₁₂N₄O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/c1ccccc1C(=O)NN

InChI:

InChI=1/C15H12N4O2/c16-19-14(20)10-6-2-4-8-12(10)17-13-9-5-1-3-7-11(9)18-15(13)21/h1-8H,16H2,(H,19,20)(H,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.775 kcal/mol

Physical Properties
Molecular Weight: 280.287 g/mol	logS: -4.1914	SlogP: 1.363	Reactive groups: 0

Topological Properties
Globularity: 0.0677086	Sterimol/B1: 2.25457	Sterimol/B2: 3.92686	Sterimol/B3: 4.1869
Sterimol/B4: 6.82764	Sterimol/L: 13.6073

Surface and Volume Properties
Accessible surface: 488.131	Positive charged surface: 292.977	Negative charged surface: 195.154	Volume: 253.875
Hydrophobic surface: 301.564	Hydrophilic surface: 186.567

Pharmacophoric Properties
Hydrogen bond donors: 3	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.