MMsINC Database Search


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MMsINC code: MMs02484741

Type: Neutral
Formula: C₁₀H₁₄ClN₃O₄

SMILES:

ClC1C(O)C(OC1N1C=C(C)C(=NC1=O)N)CO

InChI:

InChI=1/C10H14ClN3O4/c1-4-2-14(10(17)13-8(4)12)9-6(11)7(16)5(3-15)18-9/h2,5-7,9,15-16H,3H2,1H3,(H2,12,13,17)/t5-,6-,7+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8909 kcal/mol

Physical Properties
Molecular Weight: 275.692 g/mol	logS: -1.05718	SlogP: -0.2116	Reactive groups: 0

Topological Properties
Globularity: 0.0829195	Sterimol/B1: 2.5872	Sterimol/B2: 3.52683	Sterimol/B3: 3.53546
Sterimol/B4: 7.38788	Sterimol/L: 12.6186

Surface and Volume Properties
Accessible surface: 455.617	Positive charged surface: 287.228	Negative charged surface: 168.389	Volume: 228.375
Hydrophobic surface: 191.312	Hydrophilic surface: 264.305

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.