MMsINC Database Search


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MMsINC code: MMs02224771

Type: Neutral
Formula: C₁₂H₁₂N₆O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)N1C=CC(=N)C=C1)C

InChI:

InChI=1/C12H12N6O2/c1-16-9-8(10(19)17(2)12(16)20)14-11(15-9)18-5-3-7(13)4-6-18/h3-6,13H,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.76178 kcal/mol

Physical Properties
Molecular Weight: 272.268 g/mol	logS: -2.54956	SlogP: 0.91867	Reactive groups: 0

Topological Properties
Globularity: 0.0129763	Sterimol/B1: 1.969	Sterimol/B2: 2.45024	Sterimol/B3: 2.54349
Sterimol/B4: 7.17409	Sterimol/L: 15.0359

Surface and Volume Properties
Accessible surface: 475.352	Positive charged surface: 315.552	Negative charged surface: 159.8	Volume: 240.125
Hydrophobic surface: 288.564	Hydrophilic surface: 186.788

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.