MMsINC Database Search


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MMsINC code: MMs02697156

Type: Neutral
Formula: C₁₅H₁₆N₄

SMILES:

n1c2c(n(CC)c1NCc1cccnc1)cccc2

InChI:

InChI=1/C15H16N4/c1-2-19-14-8-4-3-7-13(14)18-15(19)17-11-12-6-5-9-16-10-12/h3-10H,2,11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0582 kcal/mol

Physical Properties
Molecular Weight: 252.321 g/mol	logS: -2.93376	SlogP: 3.5961	Reactive groups: 0

Topological Properties
Globularity: 0.0623762	Sterimol/B1: 2.52578	Sterimol/B2: 2.91318	Sterimol/B3: 4.19916
Sterimol/B4: 7.53963	Sterimol/L: 15.8155

Surface and Volume Properties
Accessible surface: 503.119	Positive charged surface: 344.753	Negative charged surface: 158.366	Volume: 258.375
Hydrophobic surface: 424.379	Hydrophilic surface: 78.74

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.