MMsINC Database Search


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MMsINC code: MMs03077027

Type: Neutral
Formula: C₁₈H₂₀ClN₅O₃

SMILES:

Clc1c2c(nc(nc2N)N)ccc1NCc1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C18H20ClN5O3/c1-25-12-6-9(7-13(26-2)16(12)27-3)8-22-11-5-4-10-14(15(11)19)17(20)24-18(21)23-10/h4-7,22H,8H2,1-3H3,(H4,20,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4988 kcal/mol

Physical Properties
Molecular Weight: 389.843 g/mol	logS: -4.93897	SlogP: 3.3519	Reactive groups: 0

Topological Properties
Globularity: 0.0825611	Sterimol/B1: 2.35317	Sterimol/B2: 4.50735	Sterimol/B3: 4.6781
Sterimol/B4: 9.50604	Sterimol/L: 19.2958

Surface and Volume Properties
Accessible surface: 650.874	Positive charged surface: 488.74	Negative charged surface: 156.664	Volume: 349.5
Hydrophobic surface: 448.56	Hydrophilic surface: 202.314

Pharmacophoric Properties
Hydrogen bond donors: 3	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.