MMsINC Database Search


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MMsINC code: MMs03470168

Type: Neutral
Formula: C₁₄H₁₂N₆O₂

SMILES:

O(C(=O)c1ccccc1)Cc1nc2c(nc(nc2N)N)nc1

InChI:

InChI=1/C14H12N6O2/c15-11-10-12(20-14(16)19-11)17-6-9(18-10)7-22-13(21)8-4-2-1-3-5-8/h1-6H,7H2,(H4,15,16,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5679 kcal/mol

Physical Properties
Molecular Weight: 296.29 g/mol	logS: -3.48131	SlogP: 1.2076	Reactive groups: 0

Topological Properties
Globularity: 0.00232688	Sterimol/B1: 2.3733	Sterimol/B2: 2.3758	Sterimol/B3: 3.187
Sterimol/B4: 5.47257	Sterimol/L: 17.4995

Surface and Volume Properties
Accessible surface: 531.212	Positive charged surface: 345.216	Negative charged surface: 185.996	Volume: 264
Hydrophobic surface: 257.215	Hydrophilic surface: 273.997

Pharmacophoric Properties
Hydrogen bond donors: 2	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.