MMsINC Database Search


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MMsINC code: MMs02212615

Type: Neutral
Formula: C₁₄H₁₈N₄O₂

SMILES:

O(C)c1cc(Cc2cnc(nc2N)N)c(cc1OC)C

InChI:

InChI=1/C14H18N4O2/c1-8-4-11(19-2)12(20-3)6-9(8)5-10-7-17-14(16)18-13(10)15/h4,6-7H,5H2,1-3H3,(H4,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4595 kcal/mol

Physical Properties
Molecular Weight: 274.324 g/mol	logS: -3.02011	SlogP: 1.55739	Reactive groups: 0

Topological Properties
Globularity: 0.165114	Sterimol/B1: 2.25806	Sterimol/B2: 2.83986	Sterimol/B3: 4.93221
Sterimol/B4: 8.32862	Sterimol/L: 14.0224

Surface and Volume Properties
Accessible surface: 490.536	Positive charged surface: 388.177	Negative charged surface: 102.359	Volume: 262
Hydrophobic surface: 317.741	Hydrophilic surface: 172.795

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.