MMsINC Database Search


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MMsINC code: MMs02098968

Type: Neutral
Formula: C₁₆H₁₁ClN₄O

SMILES:

Clc1cc(ccc1)C(=O)Nc1nc(ncc1)-c1cccnc1

InChI:

InChI=1/C16H11ClN4O/c17-13-5-1-3-11(9-13)16(22)21-14-6-8-19-15(20-14)12-4-2-7-18-10-12/h1-10H,(H,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.205 kcal/mol

Physical Properties
Molecular Weight: 310.744 g/mol	logS: -4.7308	SlogP: 3.4443	Reactive groups: 0

Topological Properties
Globularity: 0.000329209	Sterimol/B1: 2.09928	Sterimol/B2: 2.224	Sterimol/B3: 2.59984
Sterimol/B4: 7.65964	Sterimol/L: 16.7203

Surface and Volume Properties
Accessible surface: 525.758	Positive charged surface: 294.449	Negative charged surface: 226.295	Volume: 280
Hydrophobic surface: 449.92	Hydrophilic surface: 75.838

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.