MMsINC Database Search


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MMsINC code: MMs02107458

Type: Neutral
Formula: C₁₃H₁₄N₄O

SMILES:

O=C(NCc1ccccc1)c1cnc(nc1C)N

InChI:

InChI=1/C13H14N4O/c1-9-11(8-16-13(14)17-9)12(18)15-7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,15,18)(H2,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4433 kcal/mol

Physical Properties
Molecular Weight: 242.282 g/mol	logS: -2.83778	SlogP: 1.56362	Reactive groups: 0

Topological Properties
Globularity: 0.0645861	Sterimol/B1: 1.969	Sterimol/B2: 3.6662	Sterimol/B3: 3.67866
Sterimol/B4: 6.71783	Sterimol/L: 14.979

Surface and Volume Properties
Accessible surface: 484.004	Positive charged surface: 321.952	Negative charged surface: 162.053	Volume: 236.625
Hydrophobic surface: 339.048	Hydrophilic surface: 144.956

Pharmacophoric Properties
Hydrogen bond donors: 2	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.