MMsINC Database Search


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MMsINC code: MMs02886633

Type: Neutral
Formula: C₁₂H₁₂N₄O

SMILES:

ONc1nc2c(n1C)c(cc1ncccc12)C

InChI:

InChI=1/C12H12N4O/c1-7-6-9-8(4-3-5-13-9)10-11(7)16(2)12(14-10)15-17/h3-6,17H,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4191 kcal/mol

Physical Properties
Molecular Weight: 228.255 g/mol	logS: -2.57361	SlogP: 2.59022	Reactive groups: 0

Topological Properties
Globularity: 0.0142303	Sterimol/B1: 2.10292	Sterimol/B2: 2.31908	Sterimol/B3: 2.50636
Sterimol/B4: 8.25764	Sterimol/L: 12.3157

Surface and Volume Properties
Accessible surface: 425.43	Positive charged surface: 284.035	Negative charged surface: 135.589	Volume: 211.875
Hydrophobic surface: 290.547	Hydrophilic surface: 134.883

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.