MMsINC Database Search


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MMsINC code: MMs03411319

Type: Neutral
Formula: C₁₅H₁₆N₄O

SMILES:

O=C1N(c2c(nccc2C)N(c2ncccc12)CC)C

InChI:

InChI=1/C15H16N4O/c1-4-19-13-11(6-5-8-16-13)15(20)18(3)12-10(2)7-9-17-14(12)19/h5-9H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.581 kcal/mol

Physical Properties
Molecular Weight: 268.32 g/mol	logS: -1.94857	SlogP: 2.53302	Reactive groups: 0

Topological Properties
Globularity: 0.35727	Sterimol/B1: 2.10508	Sterimol/B2: 2.70519	Sterimol/B3: 6.26568
Sterimol/B4: 6.63311	Sterimol/L: 12.0065

Surface and Volume Properties
Accessible surface: 466.877	Positive charged surface: 331.704	Negative charged surface: 135.173	Volume: 259.75
Hydrophobic surface: 391.317	Hydrophilic surface: 75.56

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.