MMsINC Database Search


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MMsINC code: MMs02104070

Type: Neutral
Formula: C₁₆H₁₃ClN₄O

SMILES:

Clc1ccc(-n2nc(nc2C)C(=O)Nc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.134 kcal/mol

Physical Properties
Molecular Weight: 312.76 g/mol	logS: -4.22964	SlogP: 3.48142	Reactive groups: 0

Topological Properties
Globularity: 0.0310189	Sterimol/B1: 2.33984	Sterimol/B2: 2.92992	Sterimol/B3: 2.95347
Sterimol/B4: 6.76763	Sterimol/L: 18.6208

Surface and Volume Properties
Accessible surface: 553.88	Positive charged surface: 268.626	Negative charged surface: 285.254	Volume: 286.625
Hydrophobic surface: 469.934	Hydrophilic surface: 83.946

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.