MMsINC Database Search


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MMsINC code: MMs02819863

Type: Neutral
Formula: C₁₅H₂₁N₅

SMILES:

n1c(C)c(CCCCc2ccc(N)cc2)c(nc1N)N

InChI:

InChI=1/C15H21N5/c1-10-13(14(17)20-15(18)19-10)5-3-2-4-11-6-8-12(16)9-7-11/h6-9H,2-5,16H2,1H3,(H4,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.2711 kcal/mol

Physical Properties
Molecular Weight: 271.368 g/mol	logS: -3.88506	SlogP: 2.09696	Reactive groups: 0

Topological Properties
Globularity: 0.0330521	Sterimol/B1: 2.21104	Sterimol/B2: 2.58928	Sterimol/B3: 3.64966
Sterimol/B4: 7.0663	Sterimol/L: 17.9315

Surface and Volume Properties
Accessible surface: 542.496	Positive charged surface: 382.123	Negative charged surface: 160.373	Volume: 277.5
Hydrophobic surface: 314.685	Hydrophilic surface: 227.811

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.