MMsINC Database Search


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MMsINC code: MMs00126040

Type: Neutral
Formula: C₁₂H₁₄N₄O

SMILES:

O(CC)c1ccc(cc1)-c1cnc(nc1N)N

InChI:

InChI=1/C12H14N4O/c1-2-17-9-5-3-8(4-6-9)10-7-15-12(14)16-11(10)13/h3-7H,2H2,1H3,(H4,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5558 kcal/mol

Physical Properties
Molecular Weight: 230.271 g/mol	logS: -3.44647	SlogP: 1.7067	Reactive groups: 0

Topological Properties
Globularity: 0.0317051	Sterimol/B1: 2.72996	Sterimol/B2: 2.9118	Sterimol/B3: 3.9848
Sterimol/B4: 4.03511	Sterimol/L: 15.9081

Surface and Volume Properties
Accessible surface: 458.614	Positive charged surface: 324.45	Negative charged surface: 130.035	Volume: 223
Hydrophobic surface: 261.52	Hydrophilic surface: 197.094

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.