MMsINC Database Search


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MMsINC code: MMs01870542

Type: Neutral
Formula: C₁₅H₁₁N₄O+

SMILES:

Oc1nc2[n+]3c(ncc2n1-c1ccccc1)cccc3

InChI:

InChI=1/C15H10N4O/c20-15-17-14-12(19(15)11-6-2-1-3-7-11)10-16-13-8-4-5-9-18(13)14/h1-10H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9327 kcal/mol

Physical Properties
Molecular Weight: 263.28 g/mol	logS: -5.0234	SlogP: 1.8648	Reactive groups: 0

Topological Properties
Globularity: 0.0471188	Sterimol/B1: 3.16498	Sterimol/B2: 3.28887	Sterimol/B3: 3.34353
Sterimol/B4: 5.4889	Sterimol/L: 14.9838

Surface and Volume Properties
Accessible surface: 469.282	Positive charged surface: 281.453	Negative charged surface: 187.829	Volume: 245
Hydrophobic surface: 350.441	Hydrophilic surface: 118.841

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.