MMsINC Database Search


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MMsINC code: MMs01872327

Type: Neutral
Formula: C₁₅H₁₁ClN₄O₂

SMILES:

Clc1cc(ccc1)C(=O)\N=C(/Nc1oc2c(n1)cccc2)\N

InChI:

InChI=1/C15H11ClN4O2/c16-10-5-3-4-9(8-10)13(21)19-14(17)20-15-18-11-6-1-2-7-12(11)22-15/h1-8H,(H3,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3778 kcal/mol

Physical Properties
Molecular Weight: 314.732 g/mol	logS: -5.7502	SlogP: 3.0482	Reactive groups: 0

Topological Properties
Globularity: 0.00571738	Sterimol/B1: 2.22062	Sterimol/B2: 2.86512	Sterimol/B3: 4.43913
Sterimol/B4: 7.29643	Sterimol/L: 14.808

Surface and Volume Properties
Accessible surface: 509.899	Positive charged surface: 266.889	Negative charged surface: 243.01	Volume: 272.125
Hydrophobic surface: 350.252	Hydrophilic surface: 159.647

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.