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MMsINC code: MMs02468443

Type: Neutral
Formula: C₁₅H₂₂ClN₅O₅

SMILES:

ClCCN(CC)c1cc(C(=O)NCCN(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C15H22ClN5O5/c1-4-19(7-5-16)13-9-11(15(22)17-6-8-18(2)3)12(20(23)24)10-14(13)21(25)26/h9-10H,4-8H2,1-3H3,(H,17,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.711 kcal/mol

Physical Properties
Molecular Weight: 387.824 g/mol	logS: -4.02926	SlogP: 1.8595	Reactive groups: 1

Topological Properties
Globularity: 0.0942194	Sterimol/B1: 2.42672	Sterimol/B2: 5.17772	Sterimol/B3: 7.08818
Sterimol/B4: 7.74004	Sterimol/L: 15.68

Surface and Volume Properties
Accessible surface: 630.318	Positive charged surface: 371.08	Negative charged surface: 259.239	Volume: 339.625
Hydrophobic surface: 359.157	Hydrophilic surface: 271.161

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02468444
NCID-ZINC05499504