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MMsINC code: MMs02301787

Type: Ionized
Formula: C₁₇H₂₀Br₂N₄O₂+2

SMILES:

Brc1cc(ccc1OCCCOc1ccc(cc1Br)C(=[NH2+])N)C(=[NH2+])N

InChI:

InChI=1/C17H18Br2N4O2/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5715 kcal/mol

Physical Properties
Molecular Weight: 472.181 g/mol	logS: -6.51951	SlogP: -0.0117	Reactive groups: 0

Topological Properties
Globularity: 0.0128039	Sterimol/B1: 2.54192	Sterimol/B2: 2.67326	Sterimol/B3: 2.91455
Sterimol/B4: 6.70867	Sterimol/L: 21.6527

Surface and Volume Properties
Accessible surface: 695.73	Positive charged surface: 406.518	Negative charged surface: 289.212	Volume: 369.125
Hydrophobic surface: 445.37	Hydrophilic surface: 250.36

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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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Parent related molecule:

MMs02301786
NCID-ZINC01665651