MMsINC Database Search


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MMsINC code: MMs02042665

Type: Neutral
Formula: C₁₅H₁₄N₆O₂

SMILES:

O=[N+]([O-])c1cn(nc1)-c1nc(cc(n1)Nc1cc(ccc1)C)C

InChI:

InChI=1/C15H14N6O2/c1-10-4-3-5-12(6-10)18-14-7-11(2)17-15(19-14)20-9-13(8-16-20)21(22)23/h3-9H,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8424 kcal/mol

Physical Properties
Molecular Weight: 310.317 g/mol	logS: -4.55251	SlogP: 2.93094	Reactive groups: 0

Topological Properties
Globularity: 0.0376292	Sterimol/B1: 2.48548	Sterimol/B2: 4.1346	Sterimol/B3: 5.53884
Sterimol/B4: 6.87506	Sterimol/L: 15.7667

Surface and Volume Properties
Accessible surface: 555.265	Positive charged surface: 315.043	Negative charged surface: 240.222	Volume: 282.75
Hydrophobic surface: 397.045	Hydrophilic surface: 158.22

Pharmacophoric Properties
Hydrogen bond donors: 1	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.