MMsINC Database Search


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MMsINC code: MMs00805361

Type: Neutral
Formula: C₁₆H₁₃ClN₄O

SMILES:

Clc1cccc(NC(=O)c2ncn(n2)-c2ccccc2)c1C

InChI:

InChI=1/C16H13ClN4O/c1-11-13(17)8-5-9-14(11)19-16(22)15-18-10-21(20-15)12-6-3-2-4-7-12/h2-10H,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.875 kcal/mol

Physical Properties
Molecular Weight: 312.76 g/mol	logS: -4.39782	SlogP: 3.48142	Reactive groups: 0

Topological Properties
Globularity: 0.0130816	Sterimol/B1: 2.07907	Sterimol/B2: 2.46275	Sterimol/B3: 3.12159
Sterimol/B4: 6.64758	Sterimol/L: 18.041

Surface and Volume Properties
Accessible surface: 542.357	Positive charged surface: 268.301	Negative charged surface: 274.056	Volume: 282.875
Hydrophobic surface: 470.401	Hydrophilic surface: 71.956

Pharmacophoric Properties
Hydrogen bond donors: 1	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.