MMsINC Database Search


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MMsINC code: MMs03305318

Type: Neutral
Formula: C₁₅H₁₆N₄

SMILES:

n1c-2ncc(c-2c(n(c1C)-c1ccc(cc1)C)N)C

InChI:

InChI=1/C15H16N4/c1-9-4-6-12(7-5-9)19-11(3)18-15-13(14(19)16)10(2)8-17-15/h4-8H,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.654 kcal/mol

Physical Properties
Molecular Weight: 252.321 g/mol	logS: -4.19139	SlogP: 2.87956	Reactive groups: 0

Topological Properties
Globularity: 0.0770545	Sterimol/B1: 2.89732	Sterimol/B2: 3.61257	Sterimol/B3: 3.63058
Sterimol/B4: 6.41226	Sterimol/L: 14.6194

Surface and Volume Properties
Accessible surface: 475.485	Positive charged surface: 308.044	Negative charged surface: 162.058	Volume: 254
Hydrophobic surface: 387.038	Hydrophilic surface: 88.447

Pharmacophoric Properties
Hydrogen bond donors: 1	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.