MMsINC Database Search


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MMsINC code: MMs02107904

Type: Neutral
Formula: C₁₆H₁₁ClN₄O

SMILES:

Clc1ccc(cc1)C(=O)Nc1nc(ncc1)-c1cccnc1

InChI:

InChI=1/C16H11ClN4O/c17-13-5-3-11(4-6-13)16(22)21-14-7-9-19-15(20-14)12-2-1-8-18-10-12/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)=56.9141 kcal/mol

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

Topological Properties
Globularity: 0.000347977	Sterimol/B1: 2.11719	Sterimol/B2: 2.21354	Sterimol/B3: 3.61034
Sterimol/B4: 6.6975	Sterimol/L: 17.6351

Surface and Volume Properties
Accessible surface: 529.335	Positive charged surface: 298.107	Negative charged surface: 225.692	Volume: 277.5
Hydrophobic surface: 452.36	Hydrophilic surface: 76.975

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.