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MMsINC code: MMs00488061

Type: Neutral
Formula: C₁₂H₁₄N₄O

SMILES:

O=C(Nc1cc(ccc1)C)c1n(ncc1N)C

InChI:

InChI=1/C12H14N4O/c1-8-4-3-5-9(6-8)15-12(17)11-10(13)7-14-16(11)2/h3-7H,13H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1125 kcal/mol

Physical Properties
Molecular Weight: 230.271 g/mol	logS: -2.03264	SlogP: 1.92222	Reactive groups: 0

Topological Properties
Globularity: 0.041884	Sterimol/B1: 2.55725	Sterimol/B2: 3.61072	Sterimol/B3: 3.63943
Sterimol/B4: 5.44157	Sterimol/L: 14.2643

Surface and Volume Properties
Accessible surface: 453.135	Positive charged surface: 315.346	Negative charged surface: 137.79	Volume: 222.75
Hydrophobic surface: 349.893	Hydrophilic surface: 103.242

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.