MMsINC Database Search


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MMsINC code: MMs03367690

Type: Neutral
Formula: C₁₃H₂₂ClN₅O₂+2

SMILES:

Clc1[nH]c-2nc[n+](c-2c(OCC(O)C[NH+](CC)CC)n1)C

InChI:

InChI=1/C13H20ClN5O2/c1-4-19(5-2)6-9(20)7-21-12-10-11(15-8-18(10)3)16-13(14)17-12/h8-9,20H,4-7H2,1-3H3/p+2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9008 kcal/mol

Physical Properties
Molecular Weight: 315.805 g/mol	logS: -3.36461	SlogP: -0.589	Reactive groups: 0

Topological Properties
Globularity: 0.0582013	Sterimol/B1: 2.85033	Sterimol/B2: 3.0578	Sterimol/B3: 4.08466
Sterimol/B4: 8.46352	Sterimol/L: 15.0114

Surface and Volume Properties
Accessible surface: 573.481	Positive charged surface: 433.297	Negative charged surface: 140.184	Volume: 302.25
Hydrophobic surface: 396.106	Hydrophilic surface: 177.375

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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.