MMsINC Database Search


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MMsINC code: MMs01260046

Type: Neutral
Formula: C₁₃H₁₄N₄O

SMILES:

O=C1N2C/C(=N\C)/N(CC2=Nc2c1cccc2)C

InChI:

InChI=1/C13H14N4O/c1-14-11-8-17-12(7-16(11)2)15-10-6-4-3-5-9(10)13(17)18/h3-6H,7-8H2,1-2H3/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.272 kcal/mol

Physical Properties
Molecular Weight: 242.282 g/mol	logS: -2.39565	SlogP: 1.1461	Reactive groups: 0

Topological Properties
Globularity: 0.0326366	Sterimol/B1: 2.0877	Sterimol/B2: 2.54325	Sterimol/B3: 3.44167
Sterimol/B4: 6.35828	Sterimol/L: 13.5257

Surface and Volume Properties
Accessible surface: 458.17	Positive charged surface: 343.08	Negative charged surface: 115.09	Volume: 231.5
Hydrophobic surface: 382.163	Hydrophilic surface: 76.007

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.