MMsINC Database Search


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MMsINC code: MMs03203590

Type: Neutral
Formula: C₁₂H₁₄N₄O

SMILES:

O(C)c1cc(ccc1)Cc1cnc(nc1N)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5988 kcal/mol

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

Topological Properties
Globularity: 0.142405	Sterimol/B1: 2.73067	Sterimol/B2: 2.8755	Sterimol/B3: 4.64645
Sterimol/B4: 5.74803	Sterimol/L: 13.4961

Surface and Volume Properties
Accessible surface: 453.147	Positive charged surface: 336.114	Negative charged surface: 117.033	Volume: 220.875
Hydrophobic surface: 275.227	Hydrophilic surface: 177.92

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.