MMsINC Database Search


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MMsINC code: MMs02235297

Type: Neutral
Formula: C₁₃H₁₃N₅

SMILES:

n1cnc2n(ncc2c1NCC)-c1ccccc1

InChI:

InChI=1/C13H13N5/c1-2-14-12-11-8-17-18(13(11)16-9-15-12)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.694 kcal/mol

Physical Properties
Molecular Weight: 239.282 g/mol	logS: -3.48776	SlogP: 2.2473	Reactive groups: 0

Topological Properties
Globularity: 0.0187261	Sterimol/B1: 2.55535	Sterimol/B2: 2.68486	Sterimol/B3: 3.54172
Sterimol/B4: 5.24646	Sterimol/L: 16.1198

Surface and Volume Properties
Accessible surface: 465.587	Positive charged surface: 323.387	Negative charged surface: 136.216	Volume: 236.375
Hydrophobic surface: 358.043	Hydrophilic surface: 107.544

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.