MMsINC Database Search


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MMsINC code: MMs03201621

Type: Ionized
Formula: C₉H₁₅ClN₃O₇-

SMILES:

ClCCN(N=O)C(=O)NC1OC(CO)C(O)C(O)C1[O-]

InChI:

InChI=1/C9H15ClN3O7/c10-1-2-13(12-19)9(18)11-8-7(17)6(16)5(15)4(3-14)20-8/h4-8,14-16H,1-3H2,(H,11,18)/q-1/t4-,5-,6+,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6357 kcal/mol

Physical Properties
Molecular Weight: 312.686 g/mol	logS: -0.23653	SlogP: -1.8437	Reactive groups: 1

Topological Properties
Globularity: 0.0730051	Sterimol/B1: 2.36882	Sterimol/B2: 3.82139	Sterimol/B3: 4.77799
Sterimol/B4: 5.00204	Sterimol/L: 13.1974

Surface and Volume Properties
Accessible surface: 490.775	Positive charged surface: 251.754	Negative charged surface: 239.02	Volume: 244.125
Hydrophobic surface: 244.89	Hydrophilic surface: 245.885

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 1	Basic groups: 0
Chiral centers: 5

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:

MMs03201620
PUBCHEM-ZINC05113333