MMsINC Database Search


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MMsINC code: MMs00316035

Type: Neutral
Formula: C₁₅H₁₆N₄O

SMILES:

o1cccc1CNc1nc(nc2c1cccc2)NCC

InChI:

InChI=1/C15H16N4O/c1-2-16-15-18-13-8-4-3-7-12(13)14(19-15)17-10-11-6-5-9-20-11/h3-9H,2,10H2,1H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.166 kcal/mol

Physical Properties
Molecular Weight: 268.32 g/mol	logS: -4.48702	SlogP: 3.5331	Reactive groups: 0

Topological Properties
Globularity: 0.0347849	Sterimol/B1: 2.05223	Sterimol/B2: 3.03755	Sterimol/B3: 3.4702
Sterimol/B4: 9.42936	Sterimol/L: 15.6186

Surface and Volume Properties
Accessible surface: 537.376	Positive charged surface: 335.258	Negative charged surface: 196.421	Volume: 261.25
Hydrophobic surface: 424.251	Hydrophilic surface: 113.125

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.