MMsINC Database Search


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MMsINC code: MMs00123793

Type: Neutral
Formula: C₁₆H₁₃N₅

SMILES:

n1c2c(ccc1)c(NCn1nnc3c1cccc3)ccc2

InChI:

InChI=1/C16H13N5/c1-2-9-16-15(6-1)19-20-21(16)11-18-14-8-3-7-13-12(14)5-4-10-17-13/h1-10,18H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6482 kcal/mol

Physical Properties
Molecular Weight: 275.315 g/mol	logS: -2.93551	SlogP: 3.3155	Reactive groups: 0

Topological Properties
Globularity: 0.0903679	Sterimol/B1: 3.36146	Sterimol/B2: 4.38154	Sterimol/B3: 5.24336
Sterimol/B4: 5.60492	Sterimol/L: 14.4486

Surface and Volume Properties
Accessible surface: 503.7	Positive charged surface: 269.193	Negative charged surface: 229.981	Volume: 263.125
Hydrophobic surface: 409.371	Hydrophilic surface: 94.329

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.