MMsINC Database Search


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MMsINC code: MMs02902685

Type: Neutral
Formula: C₁₃H₁₂N₄O

SMILES:

ONc1nc2ncc(cc2n1C)-c1ccccc1

InChI:

InChI=1/C13H12N4O/c1-17-11-7-10(9-5-3-2-4-6-9)8-14-12(11)15-13(17)16-18/h2-8,18H,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8009 kcal/mol

Physical Properties
Molecular Weight: 240.266 g/mol	logS: -4.2299	SlogP: 2.7956	Reactive groups: 0

Topological Properties
Globularity: 0.00406311	Sterimol/B1: 2.10266	Sterimol/B2: 2.10284	Sterimol/B3: 2.51264
Sterimol/B4: 6.20306	Sterimol/L: 15.6088

Surface and Volume Properties
Accessible surface: 454.788	Positive charged surface: 273.666	Negative charged surface: 170.051	Volume: 227.5
Hydrophobic surface: 312.677	Hydrophilic surface: 142.111

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.