MMsINC Database Search


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MMsINC code: MMs03430370

Type: Neutral
Formula: C₁₅H₁₈N₄O₃

SMILES:

O1c2c(cc(Cc3cnc(nc3N)N)c(OC)c2OC)CC1

InChI:

InChI=1/C15H18N4O3/c1-20-11-9(6-10-7-18-15(17)19-14(10)16)5-8-3-4-22-12(8)13(11)21-2/h5,7H,3-4,6H2,1-2H3,(H4,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4163 kcal/mol

Physical Properties
Molecular Weight: 302.334 g/mol	logS: -2.78044	SlogP: 1.18384	Reactive groups: 0

Topological Properties
Globularity: 0.157893	Sterimol/B1: 2.46314	Sterimol/B2: 3.06223	Sterimol/B3: 4.64744
Sterimol/B4: 8.40808	Sterimol/L: 13.4041

Surface and Volume Properties
Accessible surface: 523.548	Positive charged surface: 425.97	Negative charged surface: 97.5778	Volume: 279.5
Hydrophobic surface: 334.534	Hydrophilic surface: 189.014

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.