MMsINC Database Search


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MMsINC code: MMs00366397

Type: Neutral
Formula: C₁₇H₁₃N₅O

SMILES:

Oc1c2ncccc2c(N=Nc2nc3c(n2C)cccc3)cc1

InChI:

InChI=1/C17H13N5O/c1-22-14-7-3-2-6-13(14)19-17(22)21-20-12-8-9-15(23)16-11(12)5-4-10-18-16/h2-10,23H,1H3/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9194 kcal/mol

Physical Properties
Molecular Weight: 303.325 g/mol	logS: -4.41972	SlogP: 4.6017	Reactive groups: 0

Topological Properties
Globularity: 0.00368962	Sterimol/B1: 2.16178	Sterimol/B2: 2.18638	Sterimol/B3: 2.50898
Sterimol/B4: 7.88758	Sterimol/L: 16.2151

Surface and Volume Properties
Accessible surface: 545.251	Positive charged surface: 344.931	Negative charged surface: 194.715	Volume: 283.125
Hydrophobic surface: 443.949	Hydrophilic surface: 101.302

Pharmacophoric Properties
Hydrogen bond donors: 1	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.