MMsINC Database Search


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MMsINC code: MMs02184006

Type: Neutral
Formula: C₁₃H₁₃N₅

SMILES:

n1cnc2n(ncc2c1N)Cc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2598 kcal/mol

Physical Properties
Molecular Weight: 239.282 g/mol	logS: -3.50293	SlogP: 2.03162	Reactive groups: 0

Topological Properties
Globularity: 0.133481	Sterimol/B1: 2.27057	Sterimol/B2: 4.00326	Sterimol/B3: 4.66431
Sterimol/B4: 5.35018	Sterimol/L: 13.987

Surface and Volume Properties
Accessible surface: 466	Positive charged surface: 323.984	Negative charged surface: 136.045	Volume: 231.375
Hydrophobic surface: 316.901	Hydrophilic surface: 149.099

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.