MMsINC Database Search


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MMsINC code: MMs02667636

Type: Neutral
Formula: C₁₂H₁₄N₄O

SMILES:

O(C)c1ccc(cc1)Cc1cnc(nc1N)N

InChI:

InChI=1/C12H14N4O/c1-17-10-4-2-8(3-5-10)6-9-7-15-12(14)16-11(9)13/h2-5,7H,6H2,1H3,(H4,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6175 kcal/mol

Physical Properties
Molecular Weight: 230.271 g/mol	logS: -2.49581	SlogP: 1.24037	Reactive groups: 0

Topological Properties
Globularity: 0.150325	Sterimol/B1: 2.69652	Sterimol/B2: 3.33676	Sterimol/B3: 5.03479
Sterimol/B4: 5.03514	Sterimol/L: 14.099

Surface and Volume Properties
Accessible surface: 449.426	Positive charged surface: 334.152	Negative charged surface: 115.273	Volume: 222.75
Hydrophobic surface: 274.853	Hydrophilic surface: 174.573

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.