MMsINC Database Search


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MMsINC code: MMs01375530

Type: Neutral
Formula: C₁₃H₁₂N₆O

SMILES:

O=C(Nc1ccc(cc1)C)Nc1ncnc2[nH]cnc12

InChI:

InChI=1/C13H12N6O/c1-8-2-4-9(5-3-8)18-13(20)19-12-10-11(15-6-14-10)16-7-17-12/h2-7H,1H3,(H3,14,15,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3818 kcal/mol

Physical Properties
Molecular Weight: 268.28 g/mol	logS: -4.12429	SlogP: 2.30532	Reactive groups: 0

Topological Properties
Globularity: 0.013603	Sterimol/B1: 2.64708	Sterimol/B2: 2.65717	Sterimol/B3: 4.15083
Sterimol/B4: 4.66415	Sterimol/L: 16.4395

Surface and Volume Properties
Accessible surface: 496.888	Positive charged surface: 355.092	Negative charged surface: 141.796	Volume: 242.625
Hydrophobic surface: 318.369	Hydrophilic surface: 178.519

Pharmacophoric Properties
Hydrogen bond donors: 5	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.