MMsINC Database Search


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MMsINC code: MMs02382151

Type: Neutral
Formula: C₁₃H₁₃N₅

SMILES:

[nH]1ncc2c1ncnc2NCc1cc(ccc1)C

InChI:

InChI=1/C13H13N5/c1-9-3-2-4-10(5-9)6-14-12-11-7-17-18-13(11)16-8-15-12/h2-5,7-8H,6H2,1H3,(H2,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4626 kcal/mol

Physical Properties
Molecular Weight: 239.282 g/mol	logS: -3.6845	SlogP: 2.53982	Reactive groups: 0

Topological Properties
Globularity: 0.113274	Sterimol/B1: 2.15438	Sterimol/B2: 3.21978	Sterimol/B3: 5.23622
Sterimol/B4: 5.64702	Sterimol/L: 14.0018

Surface and Volume Properties
Accessible surface: 476.752	Positive charged surface: 327.038	Negative charged surface: 144.073	Volume: 233.125
Hydrophobic surface: 334.332	Hydrophilic surface: 142.42

Pharmacophoric Properties
Hydrogen bond donors: 4	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.