MMsINC Database Search


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MMsINC code: MMs02108993

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O(C)c1cc2c(ncnc2NCc2ncccc2)cc1OC

InChI:

InChI=1/C16H16N4O2/c1-21-14-7-12-13(8-15(14)22-2)19-10-20-16(12)18-9-11-5-3-4-6-17-11/h3-8,10H,9H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5621 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -3.00558	SlogP: 2.9205	Reactive groups: 0

Topological Properties
Globularity: 0.0436867	Sterimol/B1: 2.56271	Sterimol/B2: 3.44917	Sterimol/B3: 3.78175
Sterimol/B4: 9.33833	Sterimol/L: 16.4474

Surface and Volume Properties
Accessible surface: 557.314	Positive charged surface: 427.111	Negative charged surface: 123.951	Volume: 281.625
Hydrophobic surface: 447.35	Hydrophilic surface: 109.964

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.