MMsINC Database Search


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MMsINC code: MMs03264157

Type: Neutral
Formula: C₁₅H₁₀ClN₃O₂

SMILES:

Clc1cc(N=Nc2c3c(nccc3)c(O)cc2)c(O)cc1

InChI:

InChI=1/C15H10ClN3O2/c16-9-3-5-13(20)12(8-9)19-18-11-4-6-14(21)15-10(11)2-1-7-17-15/h1-8,20-21H/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6111 kcal/mol

Physical Properties
Molecular Weight: 299.717 g/mol	logS: -3.87661	SlogP: 4.7148	Reactive groups: 0

Topological Properties
Globularity: 0.0034675	Sterimol/B1: 2.11782	Sterimol/B2: 2.26146	Sterimol/B3: 2.83147
Sterimol/B4: 7.49809	Sterimol/L: 14.3726

Surface and Volume Properties
Accessible surface: 517.292	Positive charged surface: 264.641	Negative charged surface: 247.115	Volume: 261.75
Hydrophobic surface: 402.115	Hydrophilic surface: 115.177

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.