MMsINC Database Search


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MMsINC code: MMs01995264

Type: Neutral
Formula: C₁₆H₁₁N₅

SMILES:

n1c2c(ccc1-c1nnnn1-c1ccccc1)cccc2

InChI:

InChI=1/C16H11N5/c1-2-7-13(8-3-1)21-16(18-19-20-21)15-11-10-12-6-4-5-9-14(12)17-15/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4343 kcal/mol

Physical Properties
Molecular Weight: 273.299 g/mol	logS: -4.29633	SlogP: 2.8775	Reactive groups: 0

Topological Properties
Globularity: 0.0488235	Sterimol/B1: 2.55146	Sterimol/B2: 2.94461	Sterimol/B3: 3.05916
Sterimol/B4: 7.99813	Sterimol/L: 12.3713

Surface and Volume Properties
Accessible surface: 466.705	Positive charged surface: 212.339	Negative charged surface: 214.714	Volume: 257
Hydrophobic surface: 413.957	Hydrophilic surface: 52.748

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.