MMsINC Database Search


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MMsINC code: MMs00751042

Type: Neutral
Formula: C₁₅H₁₄ClN₃O₂

SMILES:

Clc1ccc(cc1)\C=N\N=C\c1c(O)c(ncc1CO)C

InChI:

InChI=1/C15H14ClN3O2/c1-10-15(21)14(12(9-20)7-17-10)8-19-18-6-11-2-4-13(16)5-3-11/h2-8,20-21H,9H2,1H3/b18-6+,19-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9647 kcal/mol

Physical Properties
Molecular Weight: 303.749 g/mol	logS: -2.69151	SlogP: 2.96072	Reactive groups: 0

Topological Properties
Globularity: 0.00655572	Sterimol/B1: 2.08183	Sterimol/B2: 2.46487	Sterimol/B3: 2.51726
Sterimol/B4: 8.59079	Sterimol/L: 16.9421

Surface and Volume Properties
Accessible surface: 553.872	Positive charged surface: 347.453	Negative charged surface: 206.419	Volume: 277.75
Hydrophobic surface: 416.075	Hydrophilic surface: 137.797

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: no related molecules available.