MMsINC Database Search


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MMsINC code: MMs02815271

Type: Neutral
Formula: C₁₉H₁₅N₅O₂

SMILES:

O=[N+]([O-])c1c2n(CCc3ncccc3)c(nc2ccc1)-c1ncccc1

InChI:

InChI=1/C19H15N5O2/c25-24(26)17-9-5-8-15-18(17)23(13-10-14-6-1-3-11-20-14)19(22-15)16-7-2-4-12-21-16/h1-9,11-12H,10,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5769 kcal/mol

Physical Properties
Molecular Weight: 345.362 g/mol	logS: -4.60929	SlogP: 3.91057	Reactive groups: 0

Topological Properties
Globularity: 0.0521242	Sterimol/B1: 2.41954	Sterimol/B2: 3.36519	Sterimol/B3: 4.01332
Sterimol/B4: 9.71226	Sterimol/L: 14.6987

Surface and Volume Properties
Accessible surface: 565.333	Positive charged surface: 330.196	Negative charged surface: 235.137	Volume: 316.375
Hydrophobic surface: 485.84	Hydrophilic surface: 79.493

Pharmacophoric Properties
Hydrogen bond donors: 0	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.