MMsINC Database Search


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MMsINC code: MMs00712776

Type: Neutral
Formula: C₁₄H₁₂ClN₅O

SMILES:

Clc1ccc(NC(=O)c2nc3n(n2)C(=CC(=N3)C)C)cc1

InChI:

InChI=1/C14H12ClN5O/c1-8-7-9(2)20-14(16-8)18-12(19-20)13(21)17-11-5-3-10(15)4-6-11/h3-7H,1-2H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7851 kcal/mol

Physical Properties
Molecular Weight: 301.737 g/mol	logS: -4.2058	SlogP: 3.1506	Reactive groups: 0

Topological Properties
Globularity: 0.0139236	Sterimol/B1: 2.31454	Sterimol/B2: 2.42435	Sterimol/B3: 3.03551
Sterimol/B4: 6.73979	Sterimol/L: 17.8657

Surface and Volume Properties
Accessible surface: 532.396	Positive charged surface: 272.398	Negative charged surface: 259.999	Volume: 267.75
Hydrophobic surface: 408.493	Hydrophilic surface: 123.903

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.