MMsINC Database Search


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MMsINC code: MMs03414726

Type: Neutral
Formula: C₁₄H₁₇N₅

SMILES:

n1c(N)c2c3cc(n(c3ccc2nc1N)CC)CC

InChI:

InChI=1/C14H17N5/c1-3-8-7-9-11(19(8)4-2)6-5-10-12(9)13(15)18-14(16)17-10/h5-7H,3-4H2,1-2H3,(H4,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1609 kcal/mol

Physical Properties
Molecular Weight: 255.325 g/mol	logS: -3.51546	SlogP: 2.59757	Reactive groups: 0

Topological Properties
Globularity: 0.0461329	Sterimol/B1: 2.11543	Sterimol/B2: 2.74374	Sterimol/B3: 3.45085
Sterimol/B4: 6.61933	Sterimol/L: 13.8074

Surface and Volume Properties
Accessible surface: 472.224	Positive charged surface: 324.459	Negative charged surface: 137.026	Volume: 251
Hydrophobic surface: 247.571	Hydrophilic surface: 224.653

Pharmacophoric Properties
Hydrogen bond donors: 2	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.