MMsINC Database Search


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MMsINC code: MMs02626629

Type: Neutral
Formula: C₁₅H₁₉N₅

SMILES:

n1c(N)c2c3c(n(cc3)C(CC)CC)ccc2nc1N

InChI:

InChI=1/C15H19N5/c1-3-9(4-2)20-8-7-10-12(20)6-5-11-13(10)14(16)19-15(17)18-11/h5-9H,3-4H2,1-2H3,(H4,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4827 kcal/mol

Physical Properties
Molecular Weight: 269.352 g/mol	logS: -3.73105	SlogP: 3.2055	Reactive groups: 0

Topological Properties
Globularity: 0.172073	Sterimol/B1: 2.3842	Sterimol/B2: 4.11987	Sterimol/B3: 4.97697
Sterimol/B4: 7.353	Sterimol/L: 14.0888

Surface and Volume Properties
Accessible surface: 496.134	Positive charged surface: 341.72	Negative charged surface: 144.649	Volume: 271.125
Hydrophobic surface: 271.615	Hydrophilic surface: 224.519

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.