MMsINC Database Search


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MMsINC code: MMs02137856

Type: Neutral
Formula: C₁₅H₁₇N₇

SMILES:

n1c(CCC)c(cnc1N)-c1nnnn1-c1ccc(cc1)C

InChI:

InChI=1/C15H17N7/c1-3-4-13-12(9-17-15(16)18-13)14-19-20-21-22(14)11-7-5-10(2)6-8-11/h5-9H,3-4H2,1-2H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8569 kcal/mol

Physical Properties
Molecular Weight: 295.35 g/mol	logS: -4.46877	SlogP: 1.96239	Reactive groups: 0

Topological Properties
Globularity: 0.195361	Sterimol/B1: 2.49444	Sterimol/B2: 3.02218	Sterimol/B3: 5.67216
Sterimol/B4: 8.18059	Sterimol/L: 13.7307

Surface and Volume Properties
Accessible surface: 526.941	Positive charged surface: 315.581	Negative charged surface: 180.526	Volume: 282.625
Hydrophobic surface: 363.652	Hydrophilic surface: 163.289

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.