MMsINC Database Search


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MMsINC code: MMs03220978

Type: Neutral
Formula: C₉H₁₆ClN₃O₇

SMILES:

ClCCN(N=O)C(=O)NC1C(O)C(OC(O)C1O)CO

InChI:

InChI=1/C9H16ClN3O7/c10-1-2-13(12-19)9(18)11-5-6(15)4(3-14)20-8(17)7(5)16/h4-8,14-17H,1-3H2,(H,11,18)/t4-,5-,6+,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5231 kcal/mol

Physical Properties
Molecular Weight: 313.694 g/mol	logS: -0.16501	SlogP: -2.2819	Reactive groups: 1

Topological Properties
Globularity: 0.204615	Sterimol/B1: 3.46053	Sterimol/B2: 4.18727	Sterimol/B3: 4.75625
Sterimol/B4: 5.45979	Sterimol/L: 11.6413

Surface and Volume Properties
Accessible surface: 484.805	Positive charged surface: 281.577	Negative charged surface: 203.228	Volume: 245.375
Hydrophobic surface: 217.694	Hydrophilic surface: 267.111

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.